3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 463128
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(Cc1c3c(nccc3)ccc1)C)C)ncn2
• Canonical SMILES: CN(C(=O)CCc1c(C)nc2n(c1C)ncn2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H22N6O/c1-14-17(15(2)27-21(25-14)23-13-24-27)9-10-20(28)26(3)12-16-6-4-8-19-18(16)7-5-11-22-19/h4-8,11,13H,9-10,12H2,1-3H3
• InChIKey: CVXSWQNSYCRSEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.130252
• LogD (pH = 7.4): 2.1481054
• Log P: 2.1483383
• 摩尔折射率: 119.4042 cm^3
• 极化性: 41.663155 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -4.01
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 5