N-(isoquinolin-5-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 458312
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N(Cc2c3c(cncc3)ccc2)C)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C24H31N5/c1-4-6-21-15-24(27-18(2)26-21)29-13-10-22(11-14-29)28(3)17-20-8-5-7-19-16-25-12-9-23(19)20/h5,7-9,12,15-16,22H,4,6,10-11,13-14,17H2,1-3H3
• InChIKey: MAHFKCSPIXYANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(isoquinolin-5-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7621465
• LogD (pH = 7.4): 1.606364
• Log P: 4.180546
• 摩尔折射率: 120.2652 cm^3
• 极化性: 46.83624 Å^3
• 极化表面积: 45.15 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: 3.81
• LOG S: -4.29
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6