6-(furan-3-yl)-2-[4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 506765
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(cc(=O)[nH]c1c1ccc(CN(Cc2nc(c[nH]2)C)C)cc1)c1cocc1
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cocc1
• InChI: InChI=1S/C21H21N5O2/c1-14-10-22-19(23-14)12-26(2)11-15-3-5-16(6-4-15)21-24-18(9-20(27)25-21)17-7-8-28-13-17/h3-10,13H,11-12H2,1-2H3,(H,22,23)(H,24,25,27)
• InChIKey: XHAGFSMGMJVXQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.04406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2859275
• LogD (pH = 7.4): 1.4361788
• Log P: 1.535177
• 摩尔折射率: 108.2453 cm^3
• 极化性: 40.39056 Å^3
• 极化表面积: 86.52 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: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.46
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6