2-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenyl]-6-(oxolan-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 517575
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c([nH]c(=O)cc1C1COCC1)c1ccc(CN(Cc2nnc(o2)C)C)cc1
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1COCC1
• InChI: InChI=1S/C20H23N5O3/c1-13-23-24-19(28-13)11-25(2)10-14-3-5-15(6-4-14)20-21-17(9-18(26)22-20)16-7-8-27-12-16/h3-6,9,16H,7-8,10-12H2,1-2H3,(H,21,22,26)
• InChIKey: FFNCDSNXLKJTOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenyl]-6-(oxolan-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenyl]-6-(oxolan-3-yl)-3H-pyrimidin-4-one
• 别名: 2-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenyl]-6-(tetrahydrofuran-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.069856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8944211
• LogD (pH = 7.4): 0.0035300532
• Log P: 0.05267094
• 摩尔折射率: 107.533 cm^3
• 极化性: 39.515774 Å^3
• 极化表面积: 92.85 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: 7
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.37
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6