2-amino-5-{[1-phenyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 388282
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccccc1)Cc1c(=O)[nH]c(nc1)N
• Canonical SMILES: Nc1ncc(c(=O)[nH]1)Cc1nc(nn1c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C21H20N6O/c22-21-23-14-16(20(28)25-21)13-19-24-18(12-11-15-7-3-1-4-8-15)26-27(19)17-9-5-2-6-10-17/h1-10,14H,11-13H2,(H3,22,23,25,28)
• InChIKey: NQQWQVXUEUHPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-{[1-phenyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-5-{[2-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-3H-pyrimidin-4-one
• 别名: 2-amino-5-{[1-phenyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.097489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5890427
• LogD (pH = 7.4): 3.593288
• Log P: 3.6013575
• 摩尔折射率: 108.1101 cm^3
• 极化性: 40.951286 Å^3
• 极化表面积: 98.19 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: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.81
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 6