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

• ChemBase编号: 708917
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN(CCO)CC)cc1
• Canonical SMILES: OCCN(Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1)CC
• InChI: InChI=1S/C20H25N5O2/c1-2-24(12-13-26)15-16-4-6-17(7-5-16)20-22-18(14-19(27)23-20)8-11-25-10-3-9-21-25/h3-7,9-10,14,26H,2,8,11-13,15H2,1H3,(H,22,23,27)
• InChIKey: ILUDUJPSXRGHBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.252127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9846365
• LogD (pH = 7.4): -0.30880496
• Log P: 0.6639908
• 摩尔折射率: 118.5321 cm^3
• 极化性: 40.00173 Å^3
• 极化表面积: 82.75 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: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.62
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 9