2-cyclohexyl-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 344202
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1cnn(c1)CCN1CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C19H29N7/c1-2-4-18(5-3-1)19-21-12-17(13-22-19)14-25-8-6-24(7-9-25)10-11-26-16-20-15-23-26/h12-13,15-16,18H,1-11,14H2
• InChIKey: BEBMMKDESVFKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-cyclohexyl-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.310314
• LogD (pH = 7.4): 1.325113
• Log P: 1.6715307
• 摩尔折射率: 115.3082 cm^3
• 极化性: 39.43375 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: 6
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.04
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6