2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 739690
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=c1[nH]c(nc2c1CCNCC2)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N6O/c27-19-14-7-9-21-10-8-15(14)24-20(25-19)26-11-3-4-13(12-26)18-22-16-5-1-2-6-17(16)23-18/h1-2,5-6,13,21H,3-4,7-12H2,(H,22,23)(H,24,25,27)
• InChIKey: BCHUJQXRZMUDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.796405
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7062874
• LogD (pH = 7.4): -1.0481119
• Log P: 0.13561745
• 摩尔折射率: 104.497 cm^3
• 极化性: 40.675194 Å^3
• 极化表面积: 85.41 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: 3
• Log P: 1.34
• LOG S: -3.0
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 2