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

• ChemBase编号: 404251
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(c(C(=O)NCCNC(=O)C(C)C)cnc1c1ccc(cc1)C)O
• Canonical SMILES: O=C(C(C)C)NCCNC(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N4O3/c1-11(2)16(23)19-8-9-20-17(24)14-10-21-15(22-18(14)25)13-6-4-12(3)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,21,22,25)
• InChIKey: HXZNRBIKNAYWLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.796285
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.1720386
• LogD (pH = 7.4): 3.1718729
• Log P: 3.1720421
• 摩尔折射率: 106.0391 cm^3
• 极化性: 36.290855 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: 1.68
• LOG S: -3.13
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6