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

• ChemBase编号: 314083
• 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(CCc2c[nH]nc2)C)cc1)c1cocc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cocc1)CCc1c[nH]nc1
• InChI: InChI=1S/C21H21N5O2/c1-26(8-6-16-11-22-23-12-16)13-15-2-4-17(5-3-15)21-24-19(10-20(27)25-21)18-7-9-28-14-18/h2-5,7,9-12,14H,6,8,13H2,1H3,(H,22,23)(H,24,25,27)
• InChIKey: IHFASJOCPDXWET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.695648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1696904
• LogD (pH = 7.4): 0.4034563
• Log P: 1.4759415
• 摩尔折射率: 109.8144 cm^3
• 极化性: 40.38416 Å^3
• 极化表面积: 86.52 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: 2
• Log P: 1.88
• LOG S: -3.54
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 7