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

• ChemBase编号: 820247
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c12nc([nH]c1CCCNC2=O)CCCN1CCCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCCN1CCCC1
• InChI: InChI=1S/C14H22N4O/c19-14-13-11(5-3-7-15-14)16-12(17-13)6-4-10-18-8-1-2-9-18/h1-10H2,(H,15,19)(H,16,17)
• InChIKey: HUXCVFYBBIPBJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.958056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.854241
• LogD (pH = 7.4): -1.4962438
• Log P: 0.18156889
• 摩尔折射率: 75.4231 cm^3
• 极化性: 28.395199 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.71
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4