5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 710724
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: n1c(N2Cc3n(nc(c3)C#N)CCC2)ncc(c1N(C)C)C
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H19N7/c1-11-9-17-15(18-14(11)20(2)3)21-5-4-6-22-13(10-21)7-12(8-16)19-22/h7,9H,4-6,10H2,1-3H3
• InChIKey: XBPBFEYHONPSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2140552
• LogD (pH = 7.4): 2.1790617
• Log P: 2.2552037
• 摩尔折射率: 98.5197 cm^3
• 极化性: 31.074823 Å^3
• 极化表面积: 73.87 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.35
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 2