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

• ChemBase编号: 651607
• 分子式: C15H16N6S
• 平均质量: 312.39274
• 单一同位素质量: 312.11571554
• SMILES: n1c(nc(cc1N(Cc1c(nns1)C)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(Cc1snnc1C)C
• InChI: InChI=1S/C15H16N6S/c1-10-7-14(21(3)9-13-11(2)19-20-22-13)18-15(17-10)12-5-4-6-16-8-12/h4-8H,9H2,1-3H3
• InChIKey: CRNPCDGXPHLOCB-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-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N,6-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1605697
• LogD (pH = 7.4): 2.6041758
• Log P: 2.6141841
• 摩尔折射率: 98.5963 cm^3
• 极化性: 32.786156 Å^3
• 极化表面积: 67.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.94
• 极化表面积: 67.69 Å^2
• 可自由旋转的化学键: 4