3-{1-[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]-N-methylformamido}-N-methylbutanamide

• ChemBase编号: 690704
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N(C(CC(=O)NC)C)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C18H22N4O3/c1-11-5-7-13(8-6-11)16-20-10-14(17(24)21-16)18(25)22(4)12(2)9-15(23)19-3/h5-8,10,12H,9H2,1-4H3,(H,19,23)(H,20,21,24)
• InChIKey: CTVFCRVVGJTZRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]-N-methylformamido}-N-methylbutanamide
• IUPAC传统名: 3-{1-[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]-N-methylformamido}-N-methylbutanamide
• 别名: 4-hydroxy-N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.787472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7127647
• LogD (pH = 7.4): 2.7125955
• Log P: 2.7127686
• 摩尔折射率: 106.2625 cm^3
• 极化性: 36.29071 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.02
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5