7-[(2-ethyl-4-methyl-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: 600607
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12c(=O)n(c(nc1CCN(Cc1[nH]c(nc1C)CC)CC2)C)C
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(CC1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C17H25N5O/c1-5-16-18-11(2)15(20-16)10-22-8-6-13-14(7-9-22)19-12(3)21(4)17(13)23/h5-10H2,1-4H3,(H,18,20)
• InChIKey: ITYVSVBNXBHMNZ-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.463437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.060812
• LogD (pH = 7.4): -0.8589797
• Log P: 0.0414537
• 摩尔折射率: 91.9309 cm^3
• 极化性: 34.532772 Å^3
• 极化表面积: 64.59 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: 1
• Log P: 0.37
• LOG S: -1.81
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3