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

• ChemBase编号: 412061
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc(c(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)cn1)C)N1CCCCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N1CCCCC1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C19H28N4O/c1-13-16(12-20-19(21-13)23-10-3-2-4-11-23)18(24)22-17-9-8-14-6-5-7-15(14)17/h12,14-15,17H,2-11H2,1H3,(H,22,24)/t14-,15-,17-/m0/s1
• InChIKey: RSNGBKSRGXCIIQ-ZOBUZTSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.196474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8793082
• LogD (pH = 7.4): 2.880144
• Log P: 2.8801546
• 摩尔折射率: 96.0377 cm^3
• 极化性: 36.034374 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.17
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3