N2-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 847415
• 分子式: C21H31N7
• 平均质量: 381.51774
• 单一同位素质量: 381.26409403
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCNc1cnccc1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCNc1cccnc1
• InChI: InChI=1S/C21H31N7/c1-17-15-20(26-21(25-17)28-11-2-3-12-28)27-13-6-18(7-14-27)23-9-10-24-19-5-4-8-22-16-19/h4-5,8,15-16,18,23-24H,2-3,6-7,9-14H2,1H3
• InChIKey: SZSJOUAGAMLKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: N-[1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]-N'-pyridin-3-ylethane-1,2-diamine

理论计算性质

JChem

• 极化性: 42.739098 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.393423
• LogD (pH = 7.4): -0.8440878
• Log P: 1.7768191
• 摩尔折射率: 116.2538 cm^3

Provided by Chembridge

• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.31