4-cyclopentyl-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 699620
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(n(cnn1)CC)CN(c1nc(C2CCCC2)ccn1)C
• Canonical SMILES: CCn1cnnc1CN(c1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C15H22N6/c1-3-21-11-17-19-14(21)10-20(2)15-16-9-8-13(18-15)12-6-4-5-7-12/h8-9,11-12H,3-7,10H2,1-2H3
• InChIKey: NFIYQANGKXFTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9276116
• LogD (pH = 7.4): 1.9359634
• Log P: 1.9360709
• 摩尔折射率: 85.0455 cm^3
• 极化性: 30.896278 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: 2.87
• LOG S: -3.74
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5