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

• ChemBase编号: 586452
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc(cc(=O)[nH]1)C(C)(C)C)c1c(CN(Cc2cocc2)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc(cc(=O)[nH]1)C(C)(C)C)Cc1cocc1
• InChI: InChI=1S/C21H25N3O2/c1-21(2,3)18-11-19(25)23-20(22-18)17-8-6-5-7-16(17)13-24(4)12-15-9-10-26-14-15/h5-11,14H,12-13H2,1-4H3,(H,22,23,25)
• InChIKey: JIVSAECNAXPYLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.082716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2869369
• LogD (pH = 7.4): 3.0214536
• Log P: 3.3500323
• 摩尔折射率: 104.9017 cm^3
• 极化性: 39.515858 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: 3.11
• LOG S: -4.42
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 6