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

• ChemBase编号: 736893
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(c2nc(nc(c2)CC)C)CCC1)C
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C20H28N8/c1-5-17-11-18(23-14(2)22-17)28-9-6-7-16(12-28)20-25-24-19(26(20)4)13-27-10-8-21-15(27)3/h8,10-11,16H,5-7,9,12-13H2,1-4H3
• InChIKey: UXMROFBDOVWVOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.43585372
• LogD (pH = 7.4): 1.6491753
• Log P: 1.9830589
• 摩尔折射率: 111.6896 cm^3
• 极化性: 40.680126 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: 1.03
• LOG S: -2.85
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5