N-cyclopropyl-4-[(6-acetamidoquinolin-2-yl)methyl]piperazine-2-carboxamide

• ChemBase编号: 778211
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H25N5O2/c1-13(26)22-16-6-7-18-14(10-16)2-3-17(23-18)11-25-9-8-21-19(12-25)20(27)24-15-4-5-15/h2-3,6-7,10,15,19,21H,4-5,8-9,11-12H2,1H3,(H,22,26)(H,24,27)
• InChIKey: MTXDYZQNKFJKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[(6-acetamidoquinolin-2-yl)methyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[(6-acetamidoquinolin-2-yl)methyl]piperazine-2-carboxamide
• 别名: 4-{[6-(acetylamino)-2-quinolinyl]methyl}-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.263503
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9048527
• LogD (pH = 7.4): -0.17324018
• Log P: 0.42778873
• 摩尔折射率: 103.3782 cm^3
• 极化性: 41.196445 Å^3
• 极化表面积: 86.36 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: 5
• 质子供体: 3
• Log P: -0.07
• LOG S: -3.13
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5