6-ethyl-2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 585137
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1([nH]c(=O)cc(n1)CC)c1cc(CN(Cc2occc2)C)ccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(Cc1ccco1)C
• InChI: InChI=1S/C19H21N3O2/c1-3-16-11-18(23)21-19(20-16)15-7-4-6-14(10-15)12-22(2)13-17-8-5-9-24-17/h4-11H,3,12-13H2,1-2H3,(H,20,21,23)
• InChIKey: YJTICZQUDMGKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-ethyl-2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-ethyl-2-(3-{[(2-furylmethyl)(methyl)amino]methyl}phenyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.094819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49857914
• LogD (pH = 7.4): 2.2262619
• Log P: 2.5438254
• 摩尔折射率: 95.9095 cm^3
• 极化性: 35.83072 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.79
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 6