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

• ChemBase编号: 498494
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c([nH]c(=O)cc1C1OCCC1)c1ccc(CN(Cc2nccnc2)C)cc1
• Canonical SMILES: CN(Cc1cnccn1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCCO1
• InChI: InChI=1S/C21H23N5O2/c1-26(14-17-12-22-8-9-23-17)13-15-4-6-16(7-5-15)21-24-18(11-20(27)25-21)19-3-2-10-28-19/h4-9,11-12,19H,2-3,10,13-14H2,1H3,(H,24,25,27)
• InChIKey: UQHVCTORUIHBTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.054859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18702506
• LogD (pH = 7.4): 0.8521048
• Log P: 0.9209412
• 摩尔折射率: 107.6647 cm^3
• 极化性: 40.822227 Å^3
• 极化表面积: 79.71 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: -0.1
• LOG S: -3.18
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6