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

• ChemBase编号: 597650
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C18H19N5OS/c1-13-16(25-12-21-13)8-9-23(2)17(24)14-10-19-18(20-11-14)22-15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3,(H,19,20,22)
• InChIKey: DAJLNWTZVWSJQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.814784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4018433
• LogD (pH = 7.4): 2.4021707
• Log P: 2.4021764
• 摩尔折射率: 99.0883 cm^3
• 极化性: 36.772022 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.01
• LOG S: -2.64
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6