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

• ChemBase编号: 439689
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nc3n(c1)cccc3)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H22N6O2/c1-25-18-6-5-15(12-17(18)24-21(25)26-8-10-29-11-9-26)20(28)22-13-16-14-27-7-3-2-4-19(27)23-16/h2-7,12,14H,8-11,13H2,1H3,(H,22,28)
• InChIKey: RFGWCROUBUFAHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.032367
• LogD (pH = 7.4): 1.7070466
• Log P: 1.7235384
• 摩尔折射率: 110.7855 cm^3
• 极化性: 42.092354 Å^3
• 极化表面积: 76.69 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.45
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 4