6-(aminomethyl)-2-(3-{[(2-phenylethyl)(propyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 514405
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1([nH]c(=O)cc(n1)CN)c1cc(CN(CCc2ccccc2)CCC)ccc1
• Canonical SMILES: CCCN(Cc1cccc(c1)c1nc(CN)cc(=O)[nH]1)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-2-12-27(13-11-18-7-4-3-5-8-18)17-19-9-6-10-20(14-19)23-25-21(16-24)15-22(28)26-23/h3-10,14-15H,2,11-13,16-17,24H2,1H3,(H,25,26,28)
• InChIKey: RLXROFVURWUQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-(3-{[(2-phenylethyl)(propyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(aminomethyl)-2-(3-{[(2-phenylethyl)(propyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(aminomethyl)-2-(3-{[(2-phenylethyl)(propyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.088213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9751556
• LogD (pH = 7.4): -0.30355096
• Log P: 2.338192
• 摩尔折射率: 116.2234 cm^3
• 极化性: 44.135826 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.29
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 9