4,6-dimethyl-2-{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: 493217
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: c1(n(c(nn1)C1CCN(c2nc(cc(n2)C)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C17H23N9/c1-12-8-13(2)21-17(20-12)25-6-4-14(5-7-25)16-23-22-15(24(16)3)9-26-11-18-10-19-26/h8,10-11,14H,4-7,9H2,1-3H3
• InChIKey: PFQLAXWTYRYNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{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: 4,6-dimethyl-2-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4,6-dimethyl-2-{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): 0.05728955
• LogD (pH = 7.4): 0.1740924
• Log P: 0.17580695
• 摩尔折射率: 112.6016 cm^3
• 极化性: 36.22244 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: 0.97
• LOG S: -2.6
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 4