1-methyl-2-(morpholin-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 397320
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1c3n(nc1)cccn3)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C20H21N7O2/c1-25-17-4-3-14(11-16(17)24-20(25)26-7-9-29-10-8-26)19(28)22-12-15-13-23-27-6-2-5-21-18(15)27/h2-6,11,13H,7-10,12H2,1H3,(H,22,28)
• InChIKey: IVUQYXPCQPFGPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-2-(4-morpholinyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.435766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3791416
• LogD (pH = 7.4): 1.5330875
• Log P: 1.5354898
• 摩尔折射率: 119.1449 cm^3
• 极化性: 41.202602 Å^3
• 极化表面积: 89.58 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: 0.48
• LOG S: -3.57
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 4