N,5,6-trimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 318566
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(n(cnn1)CCC)CN(c1c(c(ncn1)C)C)C
• Canonical SMILES: CCCn1cnnc1CN(c1ncnc(c1C)C)C
• InChI: InChI=1S/C13H20N6/c1-5-6-19-9-16-17-12(19)7-18(4)13-10(2)11(3)14-8-15-13/h8-9H,5-7H2,1-4H3
• InChIKey: NVRJQMXJCYAUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,6-trimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: N,5,6-trimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
• 别名: N,5,6-trimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76760775
• LogD (pH = 7.4): 1.2086791
• Log P: 1.2187527
• 摩尔折射率: 78.377 cm^3
• 极化性: 27.865294 Å^3
• 极化表面积: 59.73 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: 1.44
• LOG S: -2.29
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5