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

• ChemBase编号: 501352
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(nc(c2)CCC)C)CCC1)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H28N8/c1-4-6-17-11-18(23-15(2)22-17)28-9-5-7-16(12-28)20-25-24-19(26(20)3)13-27-10-8-21-14-27/h8,10-11,14,16H,4-7,9,12-13H2,1-3H3
• InChIKey: UJFSSBHBVATLSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.24436922
• LogD (pH = 7.4): 2.000037
• Log P: 2.1654317
• 摩尔折射率: 111.8499 cm^3
• 极化性: 40.75628 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: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.24
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6