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

• ChemBase编号: 439494
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2ncccn2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncccn1)Cn1cncc1
• InChI: InChI=1S/C16H20N8/c1-22-14(11-23-9-7-17-12-23)20-21-15(22)13-4-2-8-24(10-13)16-18-5-3-6-19-16/h3,5-7,9,12-13H,2,4,8,10-11H2,1H3
• InChIKey: BKRLCVMSJTYVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{3-[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): -0.09546337
• LogD (pH = 7.4): 0.37209436
• Log P: 0.4328397
• 摩尔折射率: 93.0386 cm^3
• 极化性: 33.56572 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: 0.75
• LOG S: -2.21
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4