7-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 359609
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H19N7O2/c1-12-14(10-18-15-2-3-22-24(12)15)17(25)19-9-13-8-16(21-11-20-13)23-4-6-26-7-5-23/h2-3,8,10-11H,4-7,9H2,1H3,(H,19,25)
• InChIKey: GZQVBFJSKIUJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.527276
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.26828274
• LogD (pH = 7.4): 0.29296154
• Log P: 0.29328588
• 摩尔折射率: 107.4697 cm^3
• 极化性: 35.166485 Å^3
• 极化表面积: 97.54 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: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.5
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 4