N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 356766
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C19H22N4O/c1-12-16(11-21-18(22-12)14-5-3-9-20-10-14)19(24)23-17-8-7-13-4-2-6-15(13)17/h3,5,9-11,13,15,17H,2,4,6-8H2,1H3,(H,23,24)/t13-,15-,17-/m0/s1
• InChIKey: JRVXQJAGHSMWSQ-QRTARXTBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-methyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.594325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.284865
• LogD (pH = 7.4): 2.293075
• Log P: 2.2931812
• 摩尔折射率: 102.7753 cm^3
• 极化性: 35.79547 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.96
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3