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

• ChemBase编号: 790607
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1ccc(CN(Cc2cocc2)C)cc1
• Canonical SMILES: CN(Cc1ccoc1)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)C1CCCC1
• InChI: InChI=1S/C22H25N3O2/c1-25(14-17-10-11-27-15-17)13-16-6-8-19(9-7-16)22-23-20(12-21(26)24-22)18-4-2-3-5-18/h6-12,15,18H,2-5,13-14H2,1H3,(H,23,24,26)
• InChIKey: OHHRSZUTPBYAHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.095332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3450986
• LogD (pH = 7.4): 3.0779295
• Log P: 3.403797
• 摩尔折射率: 107.9034 cm^3
• 极化性: 40.627495 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: 3.65
• LOG S: -4.96
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 6