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

• ChemBase编号: 791911
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CC(N(CC2)C)C)cc1
• Canonical SMILES: CN1CCN(CC1C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C22H25N5O/c1-16-14-27(11-10-26(16)2)15-17-5-7-18(8-6-17)22-24-20(12-21(28)25-22)19-4-3-9-23-13-19/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,24,25,28)
• InChIKey: BSFQTCHMBOXWKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.193243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3659372
• LogD (pH = 7.4): 0.34760338
• Log P: 1.2361363
• 摩尔折射率: 112.558 cm^3
• 极化性: 42.626724 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.85
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4