2-[4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)phenyl]-6-(2-methylpropyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 678683
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1ccc(CN(C(c2ncncc2)C)C)cc1
• Canonical SMILES: CC(Cc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(C(c1ccncn1)C)C)C
• InChI: InChI=1S/C22H27N5O/c1-15(2)11-19-12-21(28)26-22(25-19)18-7-5-17(6-8-18)13-27(4)16(3)20-9-10-23-14-24-20/h5-10,12,14-16H,11,13H2,1-4H3,(H,25,26,28)
• InChIKey: APBASJGSZVCKOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.075263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7063704
• LogD (pH = 7.4): 3.0467577
• Log P: 3.193869
• 摩尔折射率: 113.3042 cm^3
• 极化性: 42.707222 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.85
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7