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

• ChemBase编号: 395675
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(ncc2CC)C)CCC1)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C19H26N8/c1-4-15-10-21-14(2)22-18(15)27-8-5-6-16(11-27)19-24-23-17(25(19)3)12-26-9-7-20-13-26/h7,9-10,13,16H,4-6,8,11-12H2,1-3H3
• InChIKey: DLXOCXIMEUVMCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5272047
• LogD (pH = 7.4): 1.72866
• Log P: 1.815541
• 摩尔折射率: 107.6727 cm^3
• 极化性: 38.920048 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.68
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5