1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[(3-methylpyridin-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 700251
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: n1c(nc(cc1N1CCC(NCc2c(cncc2)C)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCc1ccncc1C
• InChI: InChI=1S/C22H32N6/c1-3-19-14-21(26-22(25-19)28-10-4-5-11-28)27-12-7-20(8-13-27)24-16-18-6-9-23-15-17(18)2/h6,9,14-15,20,24H,3-5,7-8,10-13,16H2,1-2H3
• InChIKey: KVIPCLXKNBHXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[(3-methylpyridin-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[(3-methylpyridin-4-yl)methyl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[(3-methylpyridin-4-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3952845
• LogD (pH = 7.4): 1.0404556
• Log P: 3.4407504
• 摩尔折射率: 116.2517 cm^3
• 极化性: 43.36239 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -2.75
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6