2-(dimethylamino)-N-ethyl-N-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide

• ChemBase编号: 638671
• 分子式: C13H23N5O3S
• 平均质量: 329.41842
• 单一同位素质量: 329.15216062
• SMILES: S(=O)(=O)(N1CCc2c(=O)[nH]c(nc2CC1)N(C)C)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCc2c(CC1)c(=O)[nH]c(n2)N(C)C)C
• InChI: InChI=1S/C13H23N5O3S/c1-5-17(4)22(20,21)18-8-6-10-11(7-9-18)14-13(16(2)3)15-12(10)19/h5-9H2,1-4H3,(H,14,15,19)
• InChIKey: OHNBOGVNWWTHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-ethyl-N-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• IUPAC传统名: 2-(dimethylamino)-N-ethyl-N-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• 别名: 2-(dimethylamino)-N-ethyl-N-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.015703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3693974
• LogD (pH = 7.4): -1.3397603
• Log P: -1.3299519
• 摩尔折射率: 85.9872 cm^3
• 极化性: 32.965164 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.29
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2