3-methyl-5-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 559297
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C20H21N7/c1-14-22-19(25-24-14)16-9-5-11-26(16)13-17-18(15-7-3-2-4-8-15)23-20-21-10-6-12-27(17)20/h2-4,6-8,10,12,16H,5,9,11,13H2,1H3,(H,22,24,25)
• InChIKey: GVYNKWPSPRJSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• 别名: 3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-2-phenylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.369858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1978264
• LogD (pH = 7.4): 2.3780878
• Log P: 2.3405693
• 摩尔折射率: 106.6858 cm^3
• 极化性: 40.650604 Å^3
• 极化表面积: 75.0 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: 1
• Log P: 1.17
• LOG S: -1.81
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 4