6-(aminomethyl)-2-(2-{[4-(1,3,5-triazin-2-yl)piperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 336758
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1([nH]c(=O)cc(n1)CN)c1c(CN2CCN(c3ncncn3)CC2)cccc1
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCN(CC1)c1ncncn1
• InChI: InChI=1S/C19H22N8O/c20-10-15-9-17(28)25-18(24-15)16-4-2-1-3-14(16)11-26-5-7-27(8-6-26)19-22-12-21-13-23-19/h1-4,9,12-13H,5-8,10-11,20H2,(H,24,25,28)
• InChIKey: ATBYGKVQZKTNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-(2-{[4-(1,3,5-triazin-2-yl)piperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(aminomethyl)-2-(2-{[4-(1,3,5-triazin-2-yl)piperazin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(aminomethyl)-2-(2-{[4-(1,3,5-triazin-2-yl)piperazin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• 极化性: 40.083122 Å^3
• 极化表面积: 112.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.206551
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.9364316
• LogD (pH = 7.4): -0.8613322
• Log P: 0.25109878
• 摩尔折射率: 110.5414 cm^3

Provided by Chembridge

• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: -1.96
• LOG S: -1.6