2-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}sulfonyl)benzonitrile

• ChemBase编号: 419683
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: S(=O)(=O)(N1CCc2c(=O)n(c(nc2CC1)C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H18N4O3S/c1-12-19-15-8-10-21(9-7-14(15)17(22)20(12)2)25(23,24)16-6-4-3-5-13(16)11-18/h3-6H,7-10H2,1-2H3
• InChIKey: YBELQUBGOQBFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}sulfonyl)benzonitrile
• IUPAC传统名: 2-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-ylsulfonyl}benzonitrile
• 别名: 2-[(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)sulfonyl]benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25303268
• LogD (pH = 7.4): 0.25303414
• Log P: 0.25303417
• 摩尔折射率: 94.5697 cm^3
• 极化性: 36.133118 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.66
• 极化表面积: 96.06 Å^2
• 可自由旋转的化学键: 1