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

• ChemBase编号: 841780
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1CCCN(C1)c1ccccn1)(C)C
• InChI: InChI=1S/C19H25N5O/c1-19(2)10-14-16(18(25)21-12-19)23-17(22-14)13-6-5-9-24(11-13)15-7-3-4-8-20-15/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: FSKLSPZDSOZOFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6613035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4535018
• LogD (pH = 7.4): 2.2942839
• Log P: 2.3399704
• 摩尔折射率: 98.0958 cm^3
• 极化性: 36.70172 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.24
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2