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

• ChemBase编号: 528751
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: n1c(nc(c(c1N(Cc1n(cnn1)CCC)C)C)C)N1CCCC1
• Canonical SMILES: CCCn1cnnc1CN(c1nc(nc(c1C)C)N1CCCC1)C
• InChI: InChI=1S/C17H27N7/c1-5-8-24-12-18-21-15(24)11-22(4)16-13(2)14(3)19-17(20-16)23-9-6-7-10-23/h12H,5-11H2,1-4H3
• InChIKey: WVBDXHASOBYCQS-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]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N,5,6-trimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: N,5,6-trimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8049818
• LogD (pH = 7.4): 2.1309757
• Log P: 2.41138
• 摩尔折射率: 100.2926 cm^3
• 极化性: 35.64069 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 2.54
• LOG S: -3.77
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6