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

• ChemBase编号: 329154
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1c(CN(CCc2c[nH]nc2)C)cccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccccc1CN(CCc1c[nH]nc1)C
• InChI: InChI=1S/C21H27N5O/c1-3-4-8-18-12-20(27)25-21(24-18)19-9-6-5-7-17(19)15-26(2)11-10-16-13-22-23-14-16/h5-7,9,12-14H,3-4,8,10-11,15H2,1-2H3,(H,22,23)(H,24,25,27)
• InChIKey: XPHJUSUSJBILAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.352983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.011993615
• LogD (pH = 7.4): 1.5930758
• Log P: 2.6831014
• 摩尔折射率: 111.163 cm^3
• 极化性: 41.227726 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.91
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 9