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

• ChemBase编号: 671844
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(=O)n(c(nc1CCN(Cc1nc3c(n1CC)cccc3)CC2)C)C
• Canonical SMILES: CCn1c(CN2CCc3c(CC2)c(=O)n(c(n3)C)C)nc2c1cccc2
• InChI: InChI=1S/C20H25N5O/c1-4-25-18-8-6-5-7-17(18)22-19(25)13-24-11-9-15-16(10-12-24)21-14(2)23(3)20(15)26/h5-8H,4,9-13H2,1-3H3
• InChIKey: VVNKATYXQNUKKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.97221947
• LogD (pH = 7.4): 0.73599964
• Log P: 1.2248605
• 摩尔折射率: 103.3223 cm^3
• 极化性: 40.276035 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.04
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3