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

• ChemBase编号: 638580
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(nc(nc1)COc1ccccc1)O)C(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-2-17-20-8-10-24(17)11-9-21-18(25)15-12-22-16(23-19(15)26)13-27-14-6-4-3-5-7-14/h3-8,10,12H,2,9,11,13H2,1H3,(H,21,25)(H,22,23,26)
• InChIKey: HPVXHLBJWOXKMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.57627
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7071381
• LogD (pH = 7.4): 2.581582
• Log P: 2.7844074
• 摩尔折射率: 100.5864 cm^3
• 极化性: 37.821804 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8