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

• ChemBase编号: 792692
• 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(Cc2cn(nc2)C)C)cc1)c1cocc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cocc1
• InChI: InChI=1S/C21H21N5O2/c1-25(12-16-10-22-26(2)13-16)11-15-3-5-17(6-4-15)21-23-19(9-20(27)24-21)18-7-8-28-14-18/h3-10,13-14H,11-12H2,1-2H3,(H,23,24,27)
• InChIKey: BDUFOTGQVUQPFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.8
• LOG S: -3.47
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 120.2754 cm^3
• 极化性: 40.378162 Å^3
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.063131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3456855
• LogD (pH = 7.4): 1.3630807
• Log P: 1.6529721