N4-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N2,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 389931
• 分子式: C15H23N7O2S
• 平均质量: 365.45382
• 单一同位素质量: 365.16339401
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc(nc(c2)C)NC)CCC1)C
• Canonical SMILES: CNc1nc(NCc2nn3c(c2)CN(CCC3)S(=O)(=O)C)cc(n1)C
• InChI: InChI=1S/C15H23N7O2S/c1-11-7-14(19-15(16-2)18-11)17-9-12-8-13-10-21(25(3,23)24)5-4-6-22(13)20-12/h7-8H,4-6,9-10H2,1-3H3,(H2,16,17,18,19)
• InChIKey: IXNZKVOMJUXISA-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)-N2,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N2,6-dimethylpyrimidine-2,4-diamine
• 别名: N~2~,6-dimethyl-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: 16.988733
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7166464
• LogD (pH = 7.4): -1.5307087
• Log P: -0.8945237
• 摩尔折射率: 110.1435 cm^3
• 极化性: 36.526066 Å^3
• 极化表面积: 105.04 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: 2
• Log P: -0.88
• LOG S: -2.42
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4