2-(2-cyclopropylpyrimidin-5-yl)-N,7-dimethyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 343015
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)C1CC1)cc(cc2)C)N(C(C)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N(C(C)C)C)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C22H24N4O/c1-13(2)26(4)22(27)18-10-19(25-20-9-14(3)5-8-17(18)20)16-11-23-21(24-12-16)15-6-7-15/h5,8-13,15H,6-7H2,1-4H3
• InChIKey: KXLPYEYYKJJZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-N,7-dimethyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-N-isopropyl-N,7-dimethylquinoline-4-carboxamide
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-N-isopropyl-N,7-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9770067
• LogD (pH = 7.4): 3.9771335
• Log P: 3.9771352
• 摩尔折射率: 106.5118 cm^3
• 极化性: 42.85086 Å^3
• 极化表面积: 58.98 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: 2.9
• LOG S: -4.31
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4