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

• ChemBase编号: 707042
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: n1(c(nnc1C1CCN(c2ncccn2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncccn1)Cn1cncc1
• InChI: InChI=1S/C16H20N8/c1-22-14(11-23-10-7-17-12-23)20-21-15(22)13-3-8-24(9-4-13)16-18-5-2-6-19-16/h2,5-7,10,12-13H,3-4,8-9,11H2,1H3
• InChIKey: ZFEOCTMIXSWWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[5-(1H-imidazol-1-ylmethyl)-4-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): -0.2515685
• LogD (pH = 7.4): 0.21618438
• Log P: 0.27693224
• 摩尔折射率: 93.1926 cm^3
• 极化性: 33.566025 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.16
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4