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

• ChemBase编号: 473877
• 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(Cc1c2ncccc2ccc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C21H25N5/c1-15-24-19(16-8-11-22-12-9-16)13-20(25-15)26(2)14-18-6-3-5-17-7-4-10-23-21(17)18/h3-7,10,13,16,22H,8-9,11-12,14H2,1-2H3
• InChIKey: JYCUGQXUTWVRQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(piperidin-4-yl)-N-(quinolin-8-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-6-(piperidin-4-yl)-N-(quinolin-8-ylmethyl)pyrimidin-4-amine
• 别名: N,2-dimethyl-6-piperidin-4-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): 0.024296556
• LogD (pH = 7.4): 0.98273057
• Log P: 3.4805162
• 摩尔折射率: 105.6458 cm^3
• 极化性: 41.302185 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