2-(2-cyclopropylpyrimidin-5-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 622776
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(C(=O)N(Cc2nocc2)C)cc(nc2c1cccc2)c1cnc(nc1)C1CC1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cnc(nc1)C1CC1)Cc1nocc1
• InChI: InChI=1S/C22H19N5O2/c1-27(13-16-8-9-29-26-16)22(28)18-10-20(25-19-5-3-2-4-17(18)19)15-11-23-21(24-12-15)14-6-7-14/h2-5,8-12,14H,6-7,13H2,1H3
• InChIKey: OABOSMAGYPUPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-N-(isoxazol-3-ylmethyl)-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.065137
• LogD (pH = 7.4): 3.0652072
• Log P: 3.0652082
• 摩尔折射率: 107.8356 cm^3
• 极化性: 42.926468 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.49
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5