7-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 697285
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n12c(cc(=O)[nH]2)ncc(c1C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C19H23N7O2/c1-13-15(12-21-16-10-17(27)23-26(13)16)19(28)22-11-14-4-3-5-20-18(14)25-8-6-24(2)7-9-25/h3-5,10,12H,6-9,11H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: GMVZTRPZEXLGLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.266553
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.321003
• LogD (pH = 7.4): -0.6902491
• Log P: -0.6079694
• 摩尔折射率: 117.837 cm^3
• 极化性: 39.51554 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.92
• 极化表面积: 98.63 Å^2
• 可自由旋转的化学键: 4