2-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 542991
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H17N7O/c1-13-15(12-21-16-4-6-22-25(13)16)18(26)24-9-7-23(8-10-24)17-14(11-19)3-2-5-20-17/h2-6,12H,7-10H2,1H3
• InChIKey: LFVWQLVKJPAVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-{4-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1207312
• LogD (pH = 7.4): 1.1216359
• Log P: 1.1216475
• 摩尔折射率: 108.2219 cm^3
• 极化性: 35.32781 Å^3
• 极化表面积: 90.42 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: 0
• Log P: -0.06
• LOG S: -3.26
• 极化表面积: 90.42 Å^2
• 可自由旋转的化学键: 2