2-{[5-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}acetamide

• ChemBase编号: 547791
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(c(nc(nc1)NCC(=O)N)c1ccc(cc1)C)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)c1cnc(nc1c1ccc(cc1)C)NCC(=O)N
• InChI: InChI=1S/C20H19ClN4O2/c1-12-3-5-13(6-4-12)19-15(10-23-20(25-19)24-11-18(22)26)14-7-8-17(27-2)16(21)9-14/h3-10H,11H2,1-2H3,(H2,22,26)(H,23,24,25)
• InChIKey: DFNJBQOWDCRGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}acetamide
• IUPAC传统名: 2-{[5-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}acetamide
• 别名: 2-{[5-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 12.951143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5069265
• LogD (pH = 7.4): 3.512365
• Log P: 3.5124362
• 摩尔折射率: 106.9785 cm^3
• 极化性: 42.634422 Å^3
• 极化表面积: 90.13 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: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -5.07
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 6