(1s,4s)-N1-{1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}cyclohexane-1,4-diamine

• ChemBase编号: 565826
• 分子式: C21H36N6
• 平均质量: 372.55074
• 单一同位素质量: 372.30014518
• SMILES: n1c(nc(cc1N1CCC(N[C@@H]2CC[C@H](N)CC2)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)N[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C21H36N6/c1-2-17-15-20(25-21(24-17)27-11-3-4-12-27)26-13-9-19(10-14-26)23-18-7-5-16(22)6-8-18/h15-16,18-19,23H,2-14,22H2,1H3/t16-,18+
• InChIKey: OKHXMFHRSJERJF-MAEOIBBWSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N1-{1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}cyclohexane-1,4-diamine
• IUPAC传统名: (1s,4s)-N1-{1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}cyclohexane-1,4-diamine
• 别名: (cis-4-aminocyclohexyl)[1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.201594
• LogD (pH = 7.4): -3.3293035
• Log P: 2.7261987
• 摩尔折射率: 113.096 cm^3
• 极化性: 42.910904 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -3.56
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5