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

• ChemBase编号: 507989
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C21H26N6O/c1-25-11-13-26(14-12-25)16-17-3-5-18(6-4-17)21-23-19(15-20(28)24-21)7-10-27-9-2-8-22-27/h2-6,8-9,15H,7,10-14,16H2,1H3,(H,23,24,28)
• InChIKey: MFTXWEXVISOWPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.150043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5088056
• LogD (pH = 7.4): 0.2511552
• Log P: 0.9537489
• 摩尔折射率: 123.5413 cm^3
• 极化性: 42.021034 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.09
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6