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

• ChemBase编号: 628148
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C21H25N5/c1-15-23-20(17-9-11-22-12-10-17)13-21(24-15)26(2)14-18-8-7-16-5-3-4-6-19(16)25-18/h3-8,13,17,22H,9-12,14H2,1-2H3
• InChIKey: UFVGLGHFAQQCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(piperidin-4-yl)-N-(quinolin-2-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-6-(piperidin-4-yl)-N-(quinolin-2-ylmethyl)pyrimidin-4-amine
• 别名: N,2-dimethyl-6-piperidin-4-yl-N-(quinolin-2-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): 0.19864528
• LogD (pH = 7.4): 1.1421003
• Log P: 3.6396267
• 摩尔折射率: 105.1236 cm^3
• 极化性: 41.302246 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: 2.79
• LOG S: -3.11
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4