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

• ChemBase编号: 569130
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cnc(nc2)CC)CCC1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-3-15-17-8-12(9-18-15)16(23)19-10-13-7-14-11-21(26(2,24)25)5-4-6-22(14)20-13/h7-9H,3-6,10-11H2,1-2H3,(H,19,23)
• InChIKey: DQOLNYMWTRXUOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0043125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.90644
• LogD (pH = 7.4): -0.9064008
• Log P: -0.9063993
• 摩尔折射率: 108.1313 cm^3
• 极化性: 37.11886 Å^3
• 极化表面积: 110.08 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: 6
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.65
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 4