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

• ChemBase编号: 646447
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2cnc(nc2)CC)CCC1)C
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H26N8/c1-3-17-21-9-15(10-22-17)11-26-7-4-5-16(12-26)19-24-23-18(25(19)2)13-27-8-6-20-14-27/h6,8-10,14,16H,3-5,7,11-13H2,1-2H3
• InChIKey: ONNOHIBJWVNQHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4040155
• LogD (pH = 7.4): -0.067829296
• Log P: 0.6476664
• 摩尔折射率: 106.458 cm^3
• 极化性: 39.377163 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.25
• LOG S: -1.96
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6