2-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 696478
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(c2c(C(=O)N)cccn2)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)c2ncccc2C(=O)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H23N7O/c1-12-11-16(26-18(22-12)13(2)14(3)23-26)24-7-9-25(10-8-24)19-15(17(20)27)5-4-6-21-19/h4-6,11H,7-10H2,1-3H3,(H2,20,27)
• InChIKey: RFTDANQIKHBIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-[4-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4491688
• LogD (pH = 7.4): 1.5899824
• Log P: 1.5921344
• 摩尔折射率: 115.4633 cm^3
• 极化性: 38.13801 Å^3
• 极化表面积: 92.65 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 92.65 Å^2
• 可自由旋转的化学键: 3