2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 556169
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CN1CCCc2c1ccc(c2)c1[nH]c2c(n1)C(=O)NCCC2
• InChI: InChI=1S/C17H20N4O/c1-21-9-3-4-11-10-12(6-7-14(11)21)16-19-13-5-2-8-18-17(22)15(13)20-16/h6-7,10H,2-5,8-9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: IVRJDDWZQWQWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.035171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1535845
• LogD (pH = 7.4): 2.1717057
• Log P: 2.1807647
• 摩尔折射率: 97.9988 cm^3
• 极化性: 32.73516 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.76
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1