4-[3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine

• ChemBase编号: 711714
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(nc(nn1C1CCN(CC1)C)C1CCCC1)c1nc(nc(c1)C)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cc(C)nc(n1)C)C1CCCC1
• InChI: InChI=1S/C19H28N6/c1-13-12-17(21-14(2)20-13)19-22-18(15-6-4-5-7-15)23-25(19)16-8-10-24(3)11-9-16/h12,15-16H,4-11H2,1-3H3
• InChIKey: BPPVDJUXPWYKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[5-cyclopentyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2,6-dimethylpyrimidine
• 别名: 4-[3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22747232
• LogD (pH = 7.4): 1.4527138
• Log P: 3.000648
• 摩尔折射率: 121.422 cm^3
• 极化性: 38.440575 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.45
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3