7,7-dimethyl-2-{2-[(pyridin-3-yl)amino]ethyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 565642
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c([nH]c(n1)CCNc1cnccc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCNc1cccnc1)(C)C
• InChI: InChI=1S/C16H21N5O/c1-16(2)8-12-14(15(22)19-10-16)21-13(20-12)5-7-18-11-4-3-6-17-9-11/h3-4,6,9,18H,5,7-8,10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: MNDSFOSAMZRAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-{2-[(pyridin-3-yl)amino]ethyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-[2-(pyridin-3-ylamino)ethyl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-[2-(pyridin-3-ylamino)ethyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.819573
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2930255
• LogD (pH = 7.4): 0.5887747
• Log P: 0.596225
• 摩尔折射率: 86.1036 cm^3
• 极化性: 31.911402 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 1.65
• LOG S: -2.79
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4