4-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5,6-dimethylpyrimidine

• ChemBase编号: 834893
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: c1(n(c(nn1)C1CCN(c2c(c(ncn2)C)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc(c1C)C)Cn1cncn1
• InChI: InChI=1S/C18H25N9/c1-4-27-16(9-26-12-19-10-22-26)23-24-18(27)15-5-7-25(8-6-15)17-13(2)14(3)20-11-21-17/h10-12,15H,4-9H2,1-3H3
• InChIKey: ZBYPKNDKIXMBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5,6-dimethylpyrimidine
• IUPAC传统名: 4-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-5,6-dimethylpyrimidine
• 别名: 4-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.3539945
• LogD (pH = 7.4): 0.81934357
• Log P: 0.83033764
• 摩尔折射率: 118.1674 cm^3
• 极化性: 38.053593 Å^3
• 极化表面积: 90.44 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: 6
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.25
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5