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

• ChemBase编号: 324149
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1ncnn1CC)CC2)C
• Canonical SMILES: CCn1ncnc1CN1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C14H20N6O/c1-3-20-13(15-9-16-20)8-19-6-4-11-12(5-7-19)17-10(2)18-14(11)21/h9H,3-8H2,1-2H3,(H,17,18,21)
• InChIKey: RVKMRVBORVQWHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.233617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.234056
• LogD (pH = 7.4): -0.90628755
• Log P: -0.7674094
• 摩尔折射率: 92.6959 cm^3
• 极化性: 30.057938 Å^3
• 极化表面积: 75.41 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.66
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3