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

• ChemBase编号: 315608
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1cc(ncn1)O)c2)N1CCOCC1
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H20N6O3/c1-23-15-3-2-12(17(26)19-10-13-9-16(25)21-11-20-13)8-14(15)22-18(23)24-4-6-27-7-5-24/h2-3,8-9,11H,4-7,10H2,1H3,(H,19,26)(H,20,21,25)
• InChIKey: GBBVAZXPAAUWJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68241
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1485511
• LogD (pH = 7.4): 1.3021942
• Log P: 1.3046167
• 摩尔折射率: 99.8658 cm^3
• 极化性: 37.97885 Å^3
• 极化表面积: 105.4 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: 2
• Log P: -0.96
• LOG S: -2.38
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4