N,2-dimethyl-6-(piperidin-3-yl)-N-(quinolin-8-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 691360
• 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(Cc1c2ncccc2ccc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C21H25N5/c1-15-24-19(17-9-4-10-22-13-17)12-20(25-15)26(2)14-18-7-3-6-16-8-5-11-23-21(16)18/h3,5-8,11-12,17,22H,4,9-10,13-14H2,1-2H3
• InChIKey: XINYJIGWERZONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(piperidin-3-yl)-N-(quinolin-8-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-6-(piperidin-3-yl)-N-(quinolin-8-ylmethyl)pyrimidin-4-amine
• 别名: N,2-dimethyl-6-piperidin-3-yl-N-(quinolin-8-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1823604
• LogD (pH = 7.4): 1.3590548
• Log P: 3.626456
• 摩尔折射率: 105.4918 cm^3
• 极化性: 41.301796 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: 2.95
• LOG S: -3.25
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4