2-amino-6-(4-{[2-(furan-2-yl)phenyl]methyl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 434297
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2c(c3occc3)cccc2)CC1
• Canonical SMILES: O=c1cc(nc([nH]1)N)N1CCN(CC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C19H21N5O2/c20-19-21-17(12-18(25)22-19)24-9-7-23(8-10-24)13-14-4-1-2-5-15(14)16-6-3-11-26-16/h1-6,11-12H,7-10,13H2,(H3,20,21,22,25)
• InChIKey: MSNJPJVOKXNGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{[2-(furan-2-yl)phenyl]methyl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-(4-{[2-(furan-2-yl)phenyl]methyl}piperazin-1-yl)-3H-pyrimidin-4-one
• 别名: 2-amino-6-{4-[2-(2-furyl)benzyl]piperazin-1-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.070623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42008144
• LogD (pH = 7.4): 1.3534591
• Log P: 1.6146268
• 摩尔折射率: 109.3436 cm^3
• 极化性: 38.74846 Å^3
• 极化表面积: 87.1 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.56
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 4