2-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 863699
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H22N4O/c1-13-3-6-18-17(7-13)19(24)8-15(21-18)12-23(16-4-5-16)11-14-9-20-22(2)10-14/h3,6-10,16H,4-5,11-12H2,1-2H3,(H,21,24)
• InChIKey: LCTMDSYTIMAPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.243372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.040661
• LogD (pH = 7.4): 2.9393284
• Log P: 2.9815228
• 摩尔折射率: 105.7491 cm^3
• 极化性: 37.49423 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.98
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5