5,6-dimethyl-2-(3-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 399550
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1cc(CN2CCN(c3ccncc3)CC2)ccc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1C)c1cccc(c1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-16-17(2)24-21(25-22(16)28)19-5-3-4-18(14-19)15-26-10-12-27(13-11-26)20-6-8-23-9-7-20/h3-9,14H,10-13,15H2,1-2H3,(H,24,25,28)
• InChIKey: KLBHKINSJRCSGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(3-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-(3-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 5,6-dimethyl-2-{3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.203468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5244819
• LogD (pH = 7.4): 1.2302951
• Log P: 1.993123
• 摩尔折射率: 113.1308 cm^3
• 极化性: 42.165127 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.63
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4