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

• ChemBase编号: 474546
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)10-23-5-4-6-24-15(11-23)7-14(22-24)8-20-17(25)16-9-19-13(3)21-18(16)26/h7,9,12H,4-6,8,10-11H2,1-3H3,(H,20,25)(H,19,21,26)
• InChIKey: CXBXYHBLCSSKKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.123207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.137703
• LogD (pH = 7.4): -1.3921932
• Log P: -0.635692
• 摩尔折射率: 110.1975 cm^3
• 极化性: 37.67048 Å^3
• 极化表面积: 91.62 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: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.54
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5