N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 614150
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(C(=O)N(Cc2onc(c2)C)C)cc(nc2c1cccc2)c1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C21H19N5O2/c1-13-8-16(28-25-13)12-26(3)21(27)18-9-20(15-10-22-14(2)23-11-15)24-19-7-5-4-6-17(18)19/h4-11H,12H2,1-3H3
• InChIKey: DHOJGMXFZMDRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.267125
• LogD (pH = 7.4): 2.2672544
• Log P: 2.2672558
• 摩尔折射率: 105.4276 cm^3
• 极化性: 41.7351 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 1.56
• LOG S: -3.25
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6