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

• ChemBase编号: 408718
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12c(=O)n(c(nc1CCN(Cc1n(cnc1)CC)CC2)C)C
• Canonical SMILES: CCn1cncc1CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H23N5O/c1-4-21-11-17-9-13(21)10-20-7-5-14-15(6-8-20)18-12(2)19(3)16(14)22/h9,11H,4-8,10H2,1-3H3
• InChIKey: QBSWRPALMASWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(3-ethylimidazol-4-yl)methyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(1-ethyl-1H-imidazol-5-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): -2.7518132
• LogD (pH = 7.4): -1.1229671
• Log P: -0.33303303
• 摩尔折射率: 87.9171 cm^3
• 极化性: 32.765133 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: -0.1
• LOG S: -2.62
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3