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

• ChemBase编号: 481112
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c12nc(C3(CN(CC3)C)C)[nH]c1CCCNC2=O
• Canonical SMILES: CN1CCC(C1)(C)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H20N4O/c1-13(5-7-17(2)8-13)12-15-9-4-3-6-14-11(18)10(9)16-12/h3-8H2,1-2H3,(H,14,18)(H,15,16)
• InChIKey: QINURCQFDVOFIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.536789
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3724968
• LogD (pH = 7.4): -0.60967815
• Log P: 0.26333025
• 摩尔折射率: 70.471 cm^3
• 极化性: 26.556196 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: 3
• 质子供体: 2
• Log P: 0.3
• LOG S: -2.58
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1