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

• ChemBase编号: 696555
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2C(CNCC2)(C)C)cc1
• Canonical SMILES: O=c1cc(CCn2cccn2)nc([nH]1)c1ccc(cc1)CN1CCNCC1(C)C
• InChI: InChI=1S/C22H28N6O/c1-22(2)16-23-10-13-27(22)15-17-4-6-18(7-5-17)21-25-19(14-20(29)26-21)8-12-28-11-3-9-24-28/h3-7,9,11,14,23H,8,10,12-13,15-16H2,1-2H3,(H,25,26,29)
• InChIKey: UXFCPVLUOWLNIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.958163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8001575
• LogD (pH = 7.4): -0.50611025
• Log P: 0.74879885
• 摩尔折射率: 127.3036 cm^3
• 极化性: 43.86349 Å^3
• 极化表面积: 74.55 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: 2
• Log P: 1.79
• LOG S: -3.59
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6