5-[6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 464482
• 分子式: C18H20N8O2
• 平均质量: 380.4038
• 单一同位素质量: 380.17092192
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)C1=C(C)NC(=O)NC1c1[nH]cnc1C
• InChI: InChI=1S/C18H20N8O2/c1-10-14(16(23-18(28)22-10)15-11(2)20-9-21-15)17(27)25-4-3-5-26-13(8-25)6-12(7-19)24-26/h6,9,16H,3-5,8H2,1-2H3,(H,20,21)(H2,22,23,28)
• InChIKey: CADAHKHKHWJQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[4-methyl-6-(5-methyl-3H-imidazol-4-yl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-{[6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.162399
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4407442
• LogD (pH = 7.4): -1.7572198
• Log P: -1.7197065
• 摩尔折射率: 112.5951 cm^3
• 极化性: 37.50559 Å^3
• 极化表面积: 131.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.05
• LOG S: -2.65
• 极化表面积: 131.73 Å^2
• 可自由旋转的化学键: 2