2-cyclopropyl-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 521921
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N(CC(c2cc(O)ccc2)O)CC)c(nc(nc1)C1CC1)C
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)C1CC1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C19H23N3O3/c1-3-22(11-17(24)14-5-4-6-15(23)9-14)19(25)16-10-20-18(13-7-8-13)21-12(16)2/h4-6,9-10,13,17,23-24H,3,7-8,11H2,1-2H3
• InChIKey: PFQLYGBJYGDQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.361598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8842798
• LogD (pH = 7.4): 1.8797333
• Log P: 1.884434
• 摩尔折射率: 95.5138 cm^3
• 极化性: 36.051224 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.57
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6