1-(4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 525523
• Molecular Formular: C22H27N5O2S
• Molecular Mass: 425.54708
• Monoisotopic Mass: 425.18854613
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2
• InChI: InChI=1S/C22H27N5O2S/c1-12-17-20(24-10-16-9-13-2-3-15(16)8-13)25-11-26-21(17)30-18(12)22(29)27-6-4-14(5-7-27)19(23)28/h2-3,11,13-16H,4-10H2,1H3,(H2,23,28)(H,24,25,26)/t13-,15+,16-/m1/s1
• InChIKey: UJYIMYSXIQYIDL-VNQPRFMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxamide
• Synonyms: 1-[(4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.670692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9870439
• LogD (pH = 7.4): 1.9885651
• Log P: 1.9885845
• Molar Refractivity: 119.9791 cm^3
• Polarizability: 44.39328 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -4.2
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5