N-methyl-4-(pyridin-2-yl)-N-(quinolin-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 581031
• 分子式: C20H17N5
• 平均质量: 327.38248
• 单一同位素质量: 327.14839557
• SMILES: c1(nc(c2ncccc2)ccn1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(c1nccc(n1)c1ccccn1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H17N5/c1-25(14-16-10-9-15-6-2-3-7-17(15)23-16)20-22-13-11-19(24-20)18-8-4-5-12-21-18/h2-13H,14H2,1H3
• InChIKey: LGIBJJOIQXAUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(pyridin-2-yl)-N-(quinolin-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(pyridin-2-yl)-N-(quinolin-2-ylmethyl)pyrimidin-2-amine
• 别名: N-methyl-4-(2-pyridinyl)-N-(2-quinolinylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9950507
• LogD (pH = 7.4): 4.001338
• Log P: 4.0014186
• 摩尔折射率: 97.3439 cm^3
• 极化性: 39.738262 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 3.27
• LOG S: -4.24
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4