2-({1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 860909
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: n1c(nc(cc1N1CCC(NCC(=O)N2CCCC2)CC1)C)N1CCCCC1
• Canonical SMILES: O=C(N1CCCC1)CNC1CCN(CC1)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C21H34N6O/c1-17-15-19(24-21(23-17)27-11-3-2-4-12-27)25-13-7-18(8-14-25)22-16-20(28)26-9-5-6-10-26/h15,18,22H,2-14,16H2,1H3
• InChIKey: UTCLQCHDXBFBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-({1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0580173
• LogD (pH = 7.4): -0.2555619
• Log P: 1.6887515
• 摩尔折射率: 113.9701 cm^3
• 极化性: 42.59382 Å^3
• 极化表面积: 64.6 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: 1
• Log P: 2.81
• LOG S: -4.42
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5