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

• ChemBase编号: 529046
• 分子式: C11H19N5O2S
• 平均质量: 285.36586
• 单一同位素质量: 285.12594587
• SMILES: S(=O)(=O)(CCNc1c2c(ncn1)CCNCC2)NC
• Canonical SMILES: CNS(=O)(=O)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C11H19N5O2S/c1-12-19(17,18)7-6-14-11-9-2-4-13-5-3-10(9)15-8-16-11/h8,12-13H,2-7H2,1H3,(H,14,15,16)
• InChIKey: OHTPAAUGERJHNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.616088
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.4814873
• LogD (pH = 7.4): -3.3805118
• Log P: -1.297216
• 摩尔折射率: 75.0828 cm^3
• 极化性: 28.580736 Å^3
• 极化表面积: 96.01 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: 3
• Log P: -1.04
• LOG S: -0.69
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 4