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

• ChemBase编号: 318262
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nc(c(C(=O)NCc2c3n(nc2)cccc3)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C19H23N7O/c1-14-16(13-21-19(23-14)25-9-7-24(2)8-10-25)18(27)20-11-15-12-22-26-6-4-3-5-17(15)26/h3-6,12-13H,7-11H2,1-2H3,(H,20,27)
• InChIKey: SIYBRAOCNIMVLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5270604
• LogD (pH = 7.4): 0.94358426
• Log P: 1.1437818
• 摩尔折射率: 116.2461 cm^3
• 极化性: 39.339066 Å^3
• 极化表面积: 78.66 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: 1
• Log P: 2.15
• LOG S: -3.7
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 4