4-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase ID: 699504
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H28N4/c1-19(2)15-4-3-14(16(19)11-15)12-23-9-6-13(7-10-23)17-5-8-21-18(20)22-17/h3,5,8,13,15-16H,4,6-7,9-12H2,1-2H3,(H2,20,21,22)/t15-,16-/m0/s1
• InChIKey: HICUPUXEZHIXPL-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• Synonyms: 4-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.753668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7140891
• LogD (pH = 7.4): 0.81742305
• Log P: 2.5570588
• Molar Refractivity: 95.9222 cm^3
• Polarizability: 36.331253 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -3.31
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3