N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 775348
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(c(sc1CCC)CNC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C19H21N5OS/c1-3-7-17-23-13(2)16(26-17)12-20-18(25)14-10-21-19(22-11-14)24-15-8-5-4-6-9-15/h4-6,8-11H,3,7,12H2,1-2H3,(H,20,25)(H,21,22,24)
• InChIKey: VALGNBHSQAGRJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.7218895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1568058
• LogD (pH = 7.4): 3.1579912
• Log P: 3.1580083
• 摩尔折射率: 102.9948 cm^3
• 极化性: 38.529003 Å^3
• 极化表面积: 79.8 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: 3.05
• LOG S: -4.48
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7