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

• ChemBase编号: 516937
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c(ncnc2)C)CCC1)C
• Canonical SMILES: O=C(c1cncnc1C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N6O3S/c1-11-14(8-16-10-18-11)15(22)17-7-12-6-13-9-20(25(2,23)24)4-3-5-21(13)19-12/h6,8,10H,3-5,7,9H2,1-2H3,(H,17,22)
• InChIKey: JPIUPGCAYIWPBW-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)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpyrimidine-5-carboxamide
• 别名: 4-methyl-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: 13.052092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.039058
• LogD (pH = 7.4): -2.0390086
• Log P: -2.0390072
• 摩尔折射率: 103.4715 cm^3
• 极化性: 35.292 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: -1.07
• LOG S: -2.25
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 3