N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 409170
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)c1c(nc(nc1)COc1ccccc1)O)C
• Canonical SMILES: Oc1nc(COc2ccccc2)ncc1C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H19N5O3/c1-13(19-24-16-9-5-6-10-17(16)25-19)23-20(27)15-11-22-18(26-21(15)28)12-29-14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,23,27)(H,24,25)(H,22,26,28)
• InChIKey: DEDNYUQAFPYUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.506288
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.686231
• LogD (pH = 7.4): 3.794313
• Log P: 3.796253
• 摩尔折射率: 106.9223 cm^3
• 极化性: 41.68386 Å^3
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.77
• LOG S: -4.41
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 6