4-{[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]formamido}-N-methylbutanamide

• ChemBase编号: 659486
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(c(C(=O)NCCCC(=O)NC)cnc1c1ccc(cc1)C)O
• Canonical SMILES: CNC(=O)CCCNC(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C17H20N4O3/c1-11-5-7-12(8-6-11)15-20-10-13(17(24)21-15)16(23)19-9-3-4-14(22)18-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21,24)
• InChIKey: YCDXUVATIUVXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]formamido}-N-methylbutanamide
• IUPAC传统名: 4-{[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]formamido}-N-methylbutanamide
• 别名: 4-hydroxy-N-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.797661
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.340983
• LogD (pH = 7.4): 2.340818
• Log P: 2.3409867
• 摩尔折射率: 101.702 cm^3
• 极化性: 34.45347 Å^3
• 极化表面积: 104.21 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: 3
• Log P: 1.02
• LOG S: -2.47
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6