N,6-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-propylpyrimidin-4-amine

• ChemBase编号: 600808
• 分子式: C13H19N5S
• 平均质量: 277.38846
• 单一同位素质量: 277.13611663
• SMILES: c1(c(nns1)C)CN(c1nc(nc(c1)C)CCC)C
• Canonical SMILES: CCCc1nc(cc(n1)C)N(Cc1snnc1C)C
• InChI: InChI=1S/C13H19N5S/c1-5-6-12-14-9(2)7-13(15-12)18(4)8-11-10(3)16-17-19-11/h7H,5-6,8H2,1-4H3
• InChIKey: YEXKUFHWGZVCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-propylpyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-propylpyrimidin-4-amine
• 别名: N,6-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-propylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8061925
• LogD (pH = 7.4): 2.9796252
• Log P: 3.0738206
• 摩尔折射率: 79.1944 cm^3
• 极化性: 28.868496 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 2.55
• LOG S: -3.4
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5