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

• ChemBase编号: 494198
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c([nH]c(=O)cc1C(C)(C)C)c1cc(CN(Cc2ncncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccncn1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C21H25N5O/c1-21(2,3)18-11-19(27)25-20(24-18)16-7-5-6-15(10-16)12-26(4)13-17-8-9-22-14-23-17/h5-11,14H,12-13H2,1-4H3,(H,24,25,27)
• InChIKey: XWDBYKFBLKOKSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.068825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4473398
• LogD (pH = 7.4): 2.5554612
• Log P: 2.6364906
• 摩尔折射率: 108.5304 cm^3
• 极化性: 40.86413 Å^3
• 极化表面积: 70.48 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: 1
• Log P: 1.78
• LOG S: -3.37
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6