N,6-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 523619
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n1c(nc(cc1N(Cc1n(cnn1)CCC)C)C)c1cnccc1
• Canonical SMILES: CCCn1cnnc1CN(c1cc(C)nc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H21N7/c1-4-8-24-12-19-22-16(24)11-23(3)15-9-13(2)20-17(21-15)14-6-5-7-18-10-14/h5-7,9-10,12H,4,8,11H2,1-3H3
• InChIKey: OKHMBGDXZALXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N,6-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-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): 1.4546825
• LogD (pH = 7.4): 1.8875318
• Log P: 1.8971394
• 摩尔折射率: 106.59 cm^3
• 极化性: 35.471054 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.64
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6