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

• ChemBase编号: 827251
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1cc(CN2CCC(CC2)CO)ccc1
• Canonical SMILES: OCC1CCN(CC1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1cccnc1
• InChI: InChI=1S/C22H24N4O2/c27-15-16-6-9-26(10-7-16)14-17-3-1-4-18(11-17)22-24-20(12-21(28)25-22)19-5-2-8-23-13-19/h1-5,8,11-13,16,27H,6-7,9-10,14-15H2,(H,24,25,28)
• InChIKey: GJAWHUFYPUZKSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.157966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7566049
• LogD (pH = 7.4): -0.016731756
• Log P: 0.7857865
• 摩尔折射率: 110.6314 cm^3
• 极化性: 41.710274 Å^3
• 极化表面积: 77.82 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: 1.1
• LOG S: -2.88
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5