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

• ChemBase编号: 488058
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CC(=O)N(CC2)C)cc1
• Canonical SMILES: O=C1CN(CCN1C)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C21H24N6O2/c1-25-11-12-26(15-20(25)29)14-16-3-5-17(6-4-16)21-23-18(13-19(28)24-21)7-10-27-9-2-8-22-27/h2-6,8-9,13H,7,10-12,14-15H2,1H3,(H,23,24,28)
• InChIKey: RPWLZBWBOGJYGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.071925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4855557
• LogD (pH = 7.4): 0.32770443
• Log P: 0.36816055
• 摩尔折射率: 123.2224 cm^3
• 极化性: 41.712112 Å^3

Provided by Chembridge

• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.03