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

• ChemBase编号: 541629
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: S(=O)(=O)(N(C)C)CCNc1nc(nc2c1CCNCC2)COCC
• Canonical SMILES: CCOCc1nc(NCCS(=O)(=O)N(C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H27N5O3S/c1-4-23-11-14-18-13-6-8-16-7-5-12(13)15(19-14)17-9-10-24(21,22)20(2)3/h16H,4-11H2,1-3H3,(H,17,18,19)
• InChIKey: NCTXIBZWDVBBAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.278225
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4575136
• LogD (pH = 7.4): -2.2581396
• Log P: -0.17957108
• 摩尔折射率: 95.8059 cm^3
• 极化性: 36.630573 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.14
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7