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

• ChemBase编号: 407608
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc(cc(=O)[nH]1)C1COCC1)c1c(CN(Cc2nccnc2)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc(cc(=O)[nH]1)C1COCC1)Cc1cnccn1
• InChI: InChI=1S/C21H23N5O2/c1-26(13-17-11-22-7-8-23-17)12-15-4-2-3-5-18(15)21-24-19(10-20(27)25-21)16-6-9-28-14-16/h2-5,7-8,10-11,16H,6,9,12-14H2,1H3,(H,24,25,27)
• InChIKey: YNSNBYNBFCJTNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.92
• 极化表面积: 84.0 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.0569515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5971242
• LogD (pH = 7.4): 0.4508178
• Log P: 0.52112705
• 摩尔折射率: 108.0037 cm^3
• 极化性: 40.822636 Å^3
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 6