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

• ChemBase编号: 512385
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN(Cc2cocc2)C)ccc1)c1nccnc1C
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1nccnc1C
• InChI: InChI=1S/C22H21N5O2/c1-15-21(24-8-7-23-15)19-11-20(28)26-22(25-19)18-5-3-4-16(10-18)12-27(2)13-17-6-9-29-14-17/h3-11,14H,12-13H2,1-2H3,(H,25,26,28)
• InChIKey: KXLBDDVUYISDBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.054496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76045895
• LogD (pH = 7.4): 0.96513593
• Log P: 1.278486
• 摩尔折射率: 111.2777 cm^3
• 极化性: 41.78464 Å^3
• 极化表面积: 83.62 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.54
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6