N-cyclopentyl-2-[2-(dimethylamino)pyrimidin-5-yl]-7-methylquinoline-4-carboxamide

• ChemBase编号: 334090
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(C(=O)NC2CCCC2)c2c(nc(c1)c1cnc(nc1)N(C)C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)NC1CCCC1)c1cnc(nc1)N(C)C
• InChI: InChI=1S/C22H25N5O/c1-14-8-9-17-18(21(28)25-16-6-4-5-7-16)11-19(26-20(17)10-14)15-12-23-22(24-13-15)27(2)3/h8-13,16H,4-7H2,1-3H3,(H,25,28)
• InChIKey: UGXFCUBJCPECPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[2-(dimethylamino)pyrimidin-5-yl]-7-methylquinoline-4-carboxamide
• IUPAC传统名: N-cyclopentyl-2-[2-(dimethylamino)pyrimidin-5-yl]-7-methylquinoline-4-carboxamide
• 别名: N-cyclopentyl-2-[2-(dimethylamino)pyrimidin-5-yl]-7-methylquinoline-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.48
• 极化表面积: 71.01 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.370187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9692423
• LogD (pH = 7.4): 3.9697292
• Log P: 3.9697354
• 摩尔折射率: 111.2119 cm^3
• 极化性: 44.04643 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4