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

• ChemBase编号: 502461
• 分子式: C16H21N9
• 平均质量: 339.39824
• 单一同位素质量: 339.19199172
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ncc2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H21N9/c1-12-18-6-3-14(20-12)24-7-4-13(5-8-24)16-22-21-15(23(16)2)9-25-11-17-10-19-25/h3,6,10-11,13H,4-5,7-9H2,1-2H3
• InChIKey: HUBHMORYDSWVNZ-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}pyrimidine
• 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}pyrimidine
• 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}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5563508
• LogD (pH = 7.4): 0.25217074
• Log P: 0.2866008
• 摩尔折射率: 108.4105 cm^3
• 极化性: 34.46209 Å^3
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.36
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 4