5-butyl-6-methyl-2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 720285
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: [nH]1c(nc(c(c1=O)CCCC)C)c1ccc(CN(Cc2nccnc2)C)cc1
• Canonical SMILES: CCCCc1c(C)nc([nH]c1=O)c1ccc(cc1)CN(Cc1cnccn1)C
• InChI: InChI=1S/C22H27N5O/c1-4-5-6-20-16(2)25-21(26-22(20)28)18-9-7-17(8-10-18)14-27(3)15-19-13-23-11-12-24-19/h7-13H,4-6,14-15H2,1-3H3,(H,25,26,28)
• InChIKey: FZDVICPEDMRGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-6-methyl-2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-butyl-6-methyl-2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 5-butyl-6-methyl-2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.021263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4798486
• LogD (pH = 7.4): 2.5188293
• Log P: 2.5884166
• 摩尔折射率: 112.3187 cm^3
• 极化性: 42.70398 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8