2-(4-{[4-(methylamino)piperidin-1-yl]methyl}phenyl)-6-(oxolan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 358853
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c([nH]c(=O)cc1C1OCCC1)c1ccc(CN2CCC(CC2)NC)cc1
• Canonical SMILES: CNC1CCN(CC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCCO1
• InChI: InChI=1S/C21H28N4O2/c1-22-17-8-10-25(11-9-17)14-15-4-6-16(7-5-15)21-23-18(13-20(26)24-21)19-3-2-12-27-19/h4-7,13,17,19,22H,2-3,8-12,14H2,1H3,(H,23,24,26)
• InChIKey: VTASJMFNERXJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(methylamino)piperidin-1-yl]methyl}phenyl)-6-(oxolan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[4-(methylamino)piperidin-1-yl]methyl}phenyl)-6-(oxolan-2-yl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[4-(methylamino)piperidin-1-yl]methyl}phenyl)-6-(tetrahydrofuran-2-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.047164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7355316
• LogD (pH = 7.4): -1.550599
• Log P: 0.19185877
• 摩尔折射率: 108.0445 cm^3
• 极化性: 41.186577 Å^3
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.14
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5