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

• ChemBase编号: 678756
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNc1c2c(ncn1)CCNCC2)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H21N5O2S/c17-24(22,23)13-3-1-12(2-4-13)5-10-19-16-14-6-8-18-9-7-15(14)20-11-21-16/h1-4,11,18H,5-10H2,(H2,17,22,23)(H,19,20,21)
• InChIKey: KMQISHHPHOLIKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.455069
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5310361
• LogD (pH = 7.4): -1.4270415
• Log P: 0.40959686
• 摩尔折射率: 95.4899 cm^3
• 极化性: 36.17362 Å^3
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.33
• LOG S: -1.01
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 5