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

• ChemBase编号: 341798
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCCc1cnccc1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCCc1cccnc1
• InChI: InChI=1S/C22H32N6/c1-18-16-21(26-22(25-18)28-12-2-3-13-28)27-14-8-20(9-15-27)24-11-5-7-19-6-4-10-23-17-19/h4,6,10,16-17,20,24H,2-3,5,7-9,11-15H2,1H3
• InChIKey: OQDURNFYFCYMCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.254371
• LogD (pH = 7.4): -0.17606156
• Log P: 2.9600232
• 摩尔折射率: 115.9396 cm^3
• 极化性: 43.366463 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.0
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 7