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

• ChemBase编号: 632843
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1C1CCN(c2ncc(cn2)C(C)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncc(cn1)C(C)C)Cn1cncc1
• InChI: InChI=1S/C20H28N8/c1-4-28-18(13-26-10-7-21-14-26)24-25-19(28)16-5-8-27(9-6-16)20-22-11-17(12-23-20)15(2)3/h7,10-12,14-16H,4-6,8-9,13H2,1-3H3
• InChIKey: YHRXPUAJGVQYAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3513677
• LogD (pH = 7.4): 1.8180158
• Log P: 1.8787494
• 摩尔折射率: 112.132 cm^3
• 极化性: 40.83627 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: 2.57
• LOG S: -4.17
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6