2-amino-4-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propylpyrimidine-5-carboxamide

• ChemBase编号: 594318
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(C(=O)N(Cc2ccc(SC)cc2)CCC)c(nc(nc1)N)C
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1C)N)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H22N4OS/c1-4-9-21(11-13-5-7-14(23-3)8-6-13)16(22)15-10-19-17(18)20-12(15)2/h5-8,10H,4,9,11H2,1-3H3,(H2,18,19,20)
• InChIKey: STRWSXMFELIVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propylpyrimidine-5-carboxamide
• 别名: 2-amino-4-methyl-N-[4-(methylthio)benzyl]-N-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.989497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5589767
• LogD (pH = 7.4): 2.5609534
• Log P: 2.5609787
• 摩尔折射率: 97.4761 cm^3
• 极化性: 36.118286 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.05
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 6