6-(methoxymethyl)-2-[4-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 792174
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1([nH]c(=O)cc(n1)COC)c1ccc(CN(Cc2oc(cc2)C)C)cc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C20H23N3O3/c1-14-4-9-18(26-14)12-23(2)11-15-5-7-16(8-6-15)20-21-17(13-25-3)10-19(24)22-20/h4-10H,11-13H2,1-3H3,(H,21,22,24)
• InChIKey: NGLOSMIQIQZNRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.087356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.332531
• LogD (pH = 7.4): 1.4147282
• Log P: 1.7675871
• 摩尔折射率: 102.8301 cm^3
• 极化性: 38.290104 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 7