3-({cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 714212
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(=O)[nH]c2c(c1)cc(cc2)C)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H26N4O/c1-13-5-8-20-16(9-13)10-17(21(26)22-20)11-25(18-6-7-18)12-19-14(2)23-24(4)15(19)3/h5,8-10,18H,6-7,11-12H2,1-4H3,(H,22,26)
• InChIKey: APESERFNBZNDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({cyclopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)-6-methyl-1H-quinolin-2-one
• 别名: 3-({cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63588905
• LogD (pH = 7.4): 2.3595417
• Log P: 2.8829188
• 摩尔折射率: 118.6474 cm^3
• 极化性: 39.606735 Å^3
• 极化表面积: 50.16 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: 3.17
• LOG S: -4.46
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5