5-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 831001
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H25N3O3/c1-13-18(20(26)22-14(2)21-13)10-19(25)23-8-7-17(11-23)9-15-3-5-16(12-24)6-4-15/h3-6,17,24H,7-12H2,1-2H3,(H,21,22,26)
• InChIKey: AYXMFFJDHZQZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-(2-{3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-2-oxoethyl)-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43497512
• LogD (pH = 7.4): 0.42925614
• Log P: 0.43506882
• 摩尔折射率: 100.9324 cm^3
• 极化性: 38.174618 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.81
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5