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

• ChemBase编号: 497506
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)C(Cn1ncnc1)C)CC2)C)C
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H22N6O2/c1-11(8-22-10-17-9-18-22)15(23)21-6-4-13-14(5-7-21)19-12(2)20(3)16(13)24/h9-11H,4-8H2,1-3H3
• InChIKey: VSTMLZFAZOPDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.016961
• LogD (pH = 7.4): -1.0167158
• Log P: -1.0167127
• 摩尔折射率: 101.9484 cm^3
• 极化性: 33.537678 Å^3
• 极化表面积: 83.69 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: 0
• Log P: -1.09
• LOG S: -1.99
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 3