6-butyl-2-(3-{[(2-hydroxyethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 845262
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1cc(CN(CCO)C)ccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(CCO)C
• InChI: InChI=1S/C18H25N3O2/c1-3-4-8-16-12-17(23)20-18(19-16)15-7-5-6-14(11-15)13-21(2)9-10-22/h5-7,11-12,22H,3-4,8-10,13H2,1-2H3,(H,19,20,23)
• InChIKey: SHUZONJXLPQLAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.168372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.645554
• LogD (pH = 7.4): 1.1019527
• Log P: 1.8749956
• 摩尔折射率: 94.4003 cm^3
• 极化性: 35.519703 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.39
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 8