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

• ChemBase编号: 773436
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN2C(CCC2)C)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCC1C
• InChI: InChI=1S/C19H25N3O/c1-3-7-16-12-18(23)21-19(20-16)17-10-5-4-9-15(17)13-22-11-6-8-14(22)2/h4-5,9-10,12,14H,3,6-8,11,13H2,1-2H3,(H,20,21,23)
• InChIKey: XUZHFYBYOJJDAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.870824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05245042
• LogD (pH = 7.4): 1.358092
• Log P: 2.5622787
• 摩尔折射率: 95.4668 cm^3
• 极化性: 36.024338 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: 3.05
• LOG S: -4.08
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5