2-methyl-4-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-propylpyrimidine

• ChemBase编号: 563454
• 分子式: C19H27N9
• 平均质量: 381.47798
• 单一同位素质量: 381.23894191
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ncc2CCC)C)CC1)C)Cn1ncnc1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)c1nnc(n1C)Cn1cncn1)C
• InChI: InChI=1S/C19H27N9/c1-4-5-16-10-21-14(2)23-18(16)27-8-6-15(7-9-27)19-25-24-17(26(19)3)11-28-13-20-12-22-28/h10,12-13,15H,4-9,11H2,1-3H3
• InChIKey: JRUJYGPCPHOJDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.66
• 极化表面积: 90.44 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9797532
• LogD (pH = 7.4): 1.6073577
• Log P: 1.6268861
• 摩尔折射率: 122.6537 cm^3
• 极化性: 39.888927 Å^3
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 6