4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(morpholin-4-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 712436
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N(CC(N2CCOCC2)C)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(CC(N1CCOCC1)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-4-6-16(7-5-14)18-21-12-17(19(25)22-18)20(26)23(3)13-15(2)24-8-10-27-11-9-24/h4-7,12,15H,8-11,13H2,1-3H3,(H,21,22,25)
• InChIKey: RUIFWUCSRYXEDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(morpholin-4-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(morpholin-4-yl)propyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(2-morpholin-4-ylpropyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.789656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5064552
• LogD (pH = 7.4): 3.237037
• Log P: 3.2624106
• 摩尔折射率: 115.8532 cm^3
• 极化性: 40.24689 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.84
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5