2-(dimethylamino)-4-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrimidine-5-carboxamide

• ChemBase编号: 624700
• 分子式: C14H19N5OS2
• 平均质量: 337.46356
• 单一同位素质量: 337.10310225
• SMILES: c1(nc(c(C(=O)NCc2nc(sc2)CSC)cn1)C)N(C)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C14H19N5OS2/c1-9-11(6-16-14(17-9)19(2)3)13(20)15-5-10-7-22-12(18-10)8-21-4/h6-7H,5,8H2,1-4H3,(H,15,20)
• InChIKey: CJAXIMKWFLPGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.876779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2425889
• LogD (pH = 7.4): 1.2436157
• Log P: 1.243629
• 摩尔折射率: 91.8832 cm^3
• 极化性: 33.96831 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: 2.33
• LOG S: -3.65
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6