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

• ChemBase编号: 582707
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1c(CN2CC(CC2)(C)C)cccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCC(C1)(C)C
• InChI: InChI=1S/C21H29N3O/c1-4-5-9-17-13-19(25)23-20(22-17)18-10-7-6-8-16(18)14-24-12-11-21(2,3)15-24/h6-8,10,13H,4-5,9,11-12,14-15H2,1-3H3,(H,22,23,25)
• InChIKey: FPPDXPGDOUXUOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75402075
• LogD (pH = 7.4): 2.2257564
• Log P: 3.3899436
• 摩尔折射率: 104.5187 cm^3
• 极化性: 39.71398 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.18
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6