4-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,5,6-trimethylpyrimidine

• ChemBase编号: 635549
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1C1CCN(c2c(c(nc(n2)C)C)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1)C
• InChI: InChI=1S/C19H26N8/c1-13-14(2)21-15(3)22-18(13)27-8-5-16(6-9-27)19-24-23-17(25(19)4)11-26-10-7-20-12-26/h7,10,12,16H,5-6,8-9,11H2,1-4H3
• InChIKey: JBIFDNIKONGLDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4581441
• LogD (pH = 7.4): 1.2891741
• Log P: 1.45009
• 摩尔折射率: 107.8172 cm^3
• 极化性: 38.844406 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.6
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4