5-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 487333
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H20N6O2/c1-12-8-13(2)22(17(25)19-12)7-4-16(24)21-5-3-6-23-15(11-21)9-14(10-18)20-23/h8-9H,3-7,11H2,1-2H3
• InChIKey: PJCPCZCWEOGQJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40646258
• LogD (pH = 7.4): -0.40646142
• Log P: -0.4064614
• 摩尔折射率: 104.3102 cm^3
• 极化性: 34.411495 Å^3
• 极化表面积: 94.59 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: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.64
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 3