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

• ChemBase编号: 475079
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(nc(cc(=O)[nH]1)C(C)(C)C)c1c(CN2CC(CC2)(C)C)cccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C(C)(C)C)c1ccccc1CN1CCC(C1)(C)C
• InChI: InChI=1S/C21H29N3O/c1-20(2,3)17-12-18(25)23-19(22-17)16-9-7-6-8-15(16)13-24-11-10-21(4,5)14-24/h6-9,12H,10-11,13-14H2,1-5H3,(H,22,23,25)
• InChIKey: AWXJXPBMUIDDMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.811491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6080061
• LogD (pH = 7.4): 2.0798898
• Log P: 3.2426603
• 摩尔折射率: 104.1864 cm^3
• 极化性: 39.713974 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.96
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4