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

• ChemBase编号: 709182
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(nc3c2CCNCC3)N)cc1)N
• Canonical SMILES: Nc1nc(NCc2ccc(cc2)S(=O)(=O)N)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H20N6O2S/c16-15-20-13-6-8-18-7-5-12(13)14(21-15)19-9-10-1-3-11(4-2-10)24(17,22)23/h1-4,18H,5-9H2,(H2,17,22,23)(H3,16,19,20,21)
• InChIKey: ZRKFEPZQSUOGHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.311531
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.464839
• LogD (pH = 7.4): -1.9567604
• Log P: -0.10069252
• 摩尔折射率: 95.3813 cm^3
• 极化性: 35.563103 Å^3
• 极化表面积: 136.02 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: 4
• Log P: -0.12
• LOG S: -0.63
• 极化表面积: 136.02 Å^2
• 可自由旋转的化学键: 4