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

• ChemBase编号: 552396
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CCC(CC2)CN)cc1
• Canonical SMILES: NCC1CCN(CC1)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1cccnc1
• InChI: InChI=1S/C22H25N5O/c23-13-16-7-10-27(11-8-16)15-17-3-5-18(6-4-17)22-25-20(12-21(28)26-22)19-2-1-9-24-14-19/h1-6,9,12,14,16H,7-8,10-11,13,15,23H2,(H,25,26,28)
• InChIKey: AADQBWXRSKPEBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.720224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.234159
• LogD (pH = 7.4): -2.9696686
• Log P: 0.15632176
• 摩尔折射率: 112.2889 cm^3
• 极化性: 42.626724 Å^3
• 极化表面积: 83.61 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: 1.2
• LOG S: -2.96
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5