2,6-dimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide

• ChemBase编号: 739272
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C21H24N4O/c1-14-4-5-19-17(10-14)18(11-15(2)24-19)20(26)23-12-21(6-7-21)13-25-9-8-22-16(25)3/h4-5,8-11H,6-7,12-13H2,1-3H3,(H,23,26)
• InChIKey: RIGOOQAKEWOFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.216207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.429895
• LogD (pH = 7.4): 2.2044792
• Log P: 2.447909
• 摩尔折射率: 101.7908 cm^3
• 极化性: 39.96902 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.62
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5