2-(2-cyclopropylpyrimidin-5-yl)-N,N,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 848614
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)C1CC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cnc(nc1)C1CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H20N4O/c1-12-4-7-17-15(8-12)16(20(25)24(2)3)9-18(23-17)14-10-21-19(22-11-14)13-5-6-13/h4,7-11,13H,5-6H2,1-3H3
• InChIKey: LBERLMGGERPTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-N,N,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-N,N,6-trimethylquinoline-4-carboxamide
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-N,N,6-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2167714
• LogD (pH = 7.4): 3.2168555
• Log P: 3.2168565
• 摩尔折射率: 97.3444 cm^3
• 极化性: 39.15776 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.39
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3