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

• ChemBase编号: 533078
• 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)c1cc(CN2CC(CN)CCC2)ccc1
• Canonical SMILES: NCC1CCCN(C1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C22H25N5O/c23-12-17-5-3-9-27(15-17)14-16-4-1-6-18(10-16)22-25-20(11-21(28)26-22)19-7-2-8-24-13-19/h1-2,4,6-8,10-11,13,17H,3,5,9,12,14-15,23H2,(H,25,26,28)
• InChIKey: NWTMUQVKXJZGCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.050901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4141264
• LogD (pH = 7.4): -1.9083049
• Log P: 0.23912953
• 摩尔折射率: 112.1901 cm^3
• 极化性: 42.626778 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