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

• ChemBase编号: 509403
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: n1c(csc1C)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C17H17N5OS/c1-12-20-15(11-24-12)10-22(2)16(23)13-8-18-17(19-9-13)21-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,18,19,21)
• InChIKey: MHDPOLPLWHQPQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.81048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.053255
• LogD (pH = 7.4): 2.054228
• Log P: 2.0542421
• 摩尔折射率: 93.7658 cm^3
• 极化性: 34.936024 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.72
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5