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

• ChemBase编号: 783049
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c([nH]c(=O)cc1c1cocc1)c1cc(CN(CCn2nccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1cocc1)CCn1cccn1
• InChI: InChI=1S/C21H21N5O2/c1-25(9-10-26-8-3-7-22-26)14-16-4-2-5-17(12-16)21-23-19(13-20(27)24-21)18-6-11-28-15-18/h2-8,11-13,15H,9-10,14H2,1H3,(H,23,24,27)
• InChIKey: KCZDCOXBBAACAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.112631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76135176
• LogD (pH = 7.4): 1.0023983
• Log P: 1.6407429
• 摩尔折射率: 119.7518 cm^3
• 极化性: 40.382145 Å^3
• 极化表面积: 75.66 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: 2.32
• LOG S: -3.92
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 7