N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 623693
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(nc(c(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C16H24N4O/c1-10-13(9-17-16(18-10)20(2)3)15(21)19-14-8-7-11-5-4-6-12(11)14/h9,11-12,14H,4-8H2,1-3H3,(H,19,21)/t11-,12-,14-/m0/s1
• InChIKey: JZPOHYVMDODVSS-OBJOEFQTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0287964
• LogD (pH = 7.4): 2.0297759
• Log P: 2.0297885
• 摩尔折射率: 83.8957 cm^3
• 极化性: 31.242083 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: 3.19
• LOG S: -4.03
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3