N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 577922
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H25N5/c1-15-24-20(17-7-4-9-22-13-17)11-21(25-15)26(2)14-18-6-3-5-16-12-23-10-8-19(16)18/h3,5-6,8,10-12,17,22H,4,7,9,13-14H2,1-2H3
• InChIKey: YUIHAPFKZMVDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29853588
• LogD (pH = 7.4): 0.9705161
• Log P: 3.239343
• 摩尔折射率: 105.8638 cm^3
• 极化性: 41.295773 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.13
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4