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

• ChemBase编号: 851116
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1CCCN(C1)c1ncccn1)(C)C
• InChI: InChI=1S/C18H24N6O/c1-18(2)9-13-14(16(25)21-11-18)23-15(22-13)12-5-3-8-24(10-12)17-19-6-4-7-20-17/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: BCIJQNHOXIYNFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[1-(pyrimidin-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-(pyrimidin-2-yl)piperidin-3-yl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-(1-pyrimidin-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: 9.660809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7098153
• LogD (pH = 7.4): 1.7162682
• Log P: 1.7184609
• 摩尔折射率: 96.5495 cm^3
• 极化性: 35.826942 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.2
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 2