2-{2-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl}-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 855183
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN2CC(CC2)(C)C)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCC(C1)(C)C
• InChI: InChI=1S/C20H27N3O/c1-4-7-16-12-18(24)22-19(21-16)17-9-6-5-8-15(17)13-23-11-10-20(2,3)14-23/h5-6,8-9,12H,4,7,10-11,13-14H2,1-3H3,(H,21,22,24)
• InChIKey: FQUNOBFTSCCUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl}-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{2-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl}-6-propyl-3H-pyrimidin-4-one
• 别名: 2-{2-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl}-6-propylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.813821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30945316
• LogD (pH = 7.4): 1.7811875
• Log P: 2.9453762
• 摩尔折射率: 99.9177 cm^3
• 极化性: 37.86906 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.62
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5