2-({2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-N-methylethane-1-sulfonamide

• ChemBase编号: 457846
• 分子式: C13H23N5O2S
• 平均质量: 313.41902
• 单一同位素质量: 313.157246
• SMILES: S(=O)(=O)(CCNc1c2c(nc(n1)C)CCN(CC2)C)NC
• Canonical SMILES: CNS(=O)(=O)CCNc1nc(C)nc2c1CCN(CC2)C
• InChI: InChI=1S/C13H23N5O2S/c1-10-16-12-5-8-18(3)7-4-11(12)13(17-10)15-6-9-21(19,20)14-2/h14H,4-9H2,1-3H3,(H,15,16,17)
• InChIKey: DXJAISFQQZLQJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-({2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-N-methylethanesulfonamide
• 别名: 2-[(2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.616478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.835239
• LogD (pH = 7.4): -0.9873603
• Log P: -0.12741643
• 摩尔折射率: 85.0019 cm^3
• 极化性: 32.168827 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -0.9
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4