4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 846085
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N(CC2OCCC2)CCc2ccc(cc2)OC)c(nc(nc1)C)O
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cnc(nc1O)C)CC1CCCO1
• InChI: InChI=1S/C20H25N3O4/c1-14-21-12-18(19(24)22-14)20(25)23(13-17-4-3-11-27-17)10-9-15-5-7-16(26-2)8-6-15/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,21,22,24)
• InChIKey: QOWDHVHRMOIOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9212627
• LogD (pH = 7.4): 2.9211457
• Log P: 2.921268
• 摩尔折射率: 102.5984 cm^3
• 极化性: 38.742012 Å^3
• 极化表面积: 84.78 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: 1
• Log P: 0.77
• LOG S: -2.57
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7