3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 619410
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C20H24N4O/c1-13-8-14(2)19-15(9-13)10-16(20(25)22-19)11-24(17-4-5-17)12-18-21-6-7-23(18)3/h6-10,17H,4-5,11-12H2,1-3H3,(H,22,25)
• InChIKey: NDTPGMCTJYGOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.02561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7450963
• LogD (pH = 7.4): 2.7457523
• Log P: 2.815921
• 摩尔折射率: 102.2225 cm^3
• 极化性: 37.854362 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: 2.84
• LOG S: -4.08
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5