N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 773296
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1cc(ncn1)O)c2)N1CCOCC1
• Canonical SMILES: Oc1ncnc(c1)CCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H22N6O3/c1-24-16-3-2-13(10-15(16)23-19(24)25-6-8-28-9-7-25)18(27)20-5-4-14-11-17(26)22-12-21-14/h2-3,10-12H,4-9H2,1H3,(H,20,27)(H,21,22,26)
• InChIKey: FXELQBKKTBEOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(6-hydroxy-4-pyrimidinyl)ethyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7326355
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3843222
• LogD (pH = 7.4): 1.5391866
• Log P: 1.5416294
• 摩尔折射率: 104.5652 cm^3
• 极化性: 39.81627 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.03
• LOG S: -2.42
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5