N4-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 762126
• 分子式: C13H19N7O2S
• 平均质量: 337.40066
• 单一同位素质量: 337.13209388
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc(ncc2)N)CCC1)C
• Canonical SMILES: Nc1nccc(n1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C13H19N7O2S/c1-23(21,22)19-5-2-6-20-11(9-19)7-10(18-20)8-16-12-3-4-15-13(14)17-12/h3-4,7H,2,5-6,8-9H2,1H3,(H3,14,15,16,17)
• InChIKey: ZQXYXNFWSRHDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine
• 别名: N~4~-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.820515
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6626444
• LogD (pH = 7.4): -1.6044701
• Log P: -1.327598
• 摩尔折射率: 100.0586 cm^3
• 极化性: 32.943993 Å^3
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.73
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 3