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

• ChemBase编号: 746410
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CC(CN)CCC2)cc1
• Canonical SMILES: NCC1CCCN(C1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C22H28N6O/c23-14-18-3-1-10-27(16-18)15-17-4-6-19(7-5-17)22-25-20(13-21(29)26-22)8-12-28-11-2-9-24-28/h2,4-7,9,11,13,18H,1,3,8,10,12,14-16,23H2,(H,25,26,29)
• InChIKey: KRHDJXJCFQHKQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.097357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5588017
• LogD (pH = 7.4): -2.0644705
• Log P: 0.27856156
• 摩尔折射率: 127.5922 cm^3
• 极化性: 43.863495 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.64
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 7