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

• ChemBase编号: 397709
• 分子式: C15H18N4OS2
• 平均质量: 334.45962
• 单一同位素质量: 334.09220322
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C15H18N4OS2/c1-9-12(6-16-14(18-9)10-3-4-10)15(20)17-5-11-7-22-13(19-11)8-21-2/h6-7,10H,3-5,8H2,1-2H3,(H,17,20)
• InChIKey: MGDDFYKQMALVEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.33514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7126153
• LogD (pH = 7.4): 1.71276
• Log P: 1.7127624
• 摩尔折射率: 89.5322 cm^3
• 极化性: 33.853916 Å^3
• 极化表面积: 67.77 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: 1.57
• LOG S: -2.98
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6