5,6-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 832428
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1cc(C)c([nH]c1=O)C)C
• InChI: InChI=1S/C20H29N5O2/c1-13(2)11-24-6-5-7-25-17(12-24)9-16(23-25)10-21-19(26)18-8-14(3)15(4)22-20(18)27/h8-9,13H,5-7,10-12H2,1-4H3,(H,21,26)(H,22,27)
• InChIKey: XBPFBYJIBIXTNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.003812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.170561
• LogD (pH = 7.4): -0.41724327
• Log P: 0.69421333
• 摩尔折射率: 118.9942 cm^3
• 极化性: 40.364635 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.46
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5