N-[2-(benzyloxy)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 713892
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCOCc2ccccc2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCCOCc1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c1-12-21-15(11-26-12)16-20-9-14(18(24)22-16)17(23)19-7-8-25-10-13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3,(H,19,23)(H,20,22,24)
• InChIKey: KAOJMNWJQLZWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.591908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.19431
• LogD (pH = 7.4): 3.1940424
• Log P: 3.1943133
• 摩尔折射率: 109.3361 cm^3
• 极化性: 37.659863 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.89
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7