N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 469477
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H20N4O2S/c1-14-7-8-17(26-14)13-23(9-10-24)18(25)15-11-20-19(21-12-15)22-16-5-3-2-4-6-16/h2-8,11-12,24H,9-10,13H2,1H3,(H,20,21,22)
• InChIKey: LQPVUUZPJYPTCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.806142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0595477
• LogD (pH = 7.4): 3.0595512
• Log P: 3.059553
• 摩尔折射率: 102.8774 cm^3
• 极化性: 38.273827 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.22
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7