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

• ChemBase编号: 399984
• 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)c2nc(nc(c2)C)C)CCC1)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCc1cc2n(n1)CCCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-11-7-15(19-12(2)18-11)16(23)17-9-13-8-14-10-21(26(3,24)25)5-4-6-22(14)20-13/h7-8H,4-6,9-10H2,1-3H3,(H,17,23)
• InChIKey: NYABADHYKZGRRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9676693
• LogD (pH = 7.4): -0.96753013
• Log P: -0.9675282
• 摩尔折射率: 107.7239 cm^3
• 极化性: 37.049053 Å^3
• 极化表面积: 110.08 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: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.1
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 3