N-benzyl-4-hydroxy-N-(3-hydroxypropyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 666715
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N(Cc2ccccc2)CCCO)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: OCCCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-16-8-10-18(11-9-16)20-23-14-19(21(27)24-20)22(28)25(12-5-13-26)15-17-6-3-2-4-7-17/h2-4,6-11,14,26H,5,12-13,15H2,1H3,(H,23,24,27)
• InChIKey: BDYLTAAUUXYEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-hydroxy-N-(3-hydroxypropyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-benzyl-4-hydroxy-N-(3-hydroxypropyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-benzyl-4-hydroxy-N-(3-hydroxypropyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.783438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.250588
• LogD (pH = 7.4): 4.2504168
• Log P: 4.2505918
• 摩尔折射率: 120.1111 cm^3
• 极化性: 41.599117 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.97
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 7