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

• ChemBase ID: 425561
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)CC
• InChI: InChI=1S/C20H26N4OS/c1-4-24(5-2)20(25)17-12(3)16-18(22-11-23-19(16)26-17)21-10-15-9-13-6-7-14(15)8-13/h6-7,11,13-15H,4-5,8-10H2,1-3H3,(H,21,22,23)/t13-,14+,15-/m1/s1
• InChIKey: VOUCSDORNPMQSO-QLFBSQMISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.054537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4344914
• LogD (pH = 7.4): 3.436013
• Log P: 3.4360323
• Molar Refractivity: 109.2722 cm^3
• Polarizability: 40.203316 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -4.89
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4