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

• ChemBase编号: 751382
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: n1c(nc(cc1N1CCC(N(Cc2ncccc2)C)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)N(Cc1ccccn1)C
• InChI: InChI=1S/C22H32N6/c1-3-18-16-21(25-22(24-18)28-12-6-7-13-28)27-14-9-20(10-15-27)26(2)17-19-8-4-5-11-23-19/h4-5,8,11,16,20H,3,6-7,9-10,12-15,17H2,1-2H3
• InChIKey: XIYUZMUFDQEDNH-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-methyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-methyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: 1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-methyl-N-(pyridin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.81019557
• LogD (pH = 7.4): 2.2854052
• Log P: 3.3918488
• 摩尔折射率: 115.983 cm^3
• 极化性: 43.44076 Å^3
• 极化表面积: 48.39 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: 0
• Log P: 3.61
• LOG S: -2.75
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6