2,7-dimethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 637044
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1cc(N2CCOCC2)ncn1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H21N7O2/c1-12-7-17-22-15(8-13(2)25(17)23-12)18(26)19-10-14-9-16(21-11-20-14)24-3-5-27-6-4-24/h7-9,11H,3-6,10H2,1-2H3,(H,19,26)
• InChIKey: KXFWIUHMCJHOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 2,7-dimethyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.983336
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.78535277
• LogD (pH = 7.4): 0.8101803
• Log P: 0.8105064
• 摩尔折射率: 111.6892 cm^3
• 极化性: 36.924644 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: -0.23
• LOG S: -2.99
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 4