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

• ChemBase编号: 553371
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(nc(cc(=O)[nH]1)C(C)(C)C)c1c(CN(C2CC(OCC2)(C)C)C)cccc1
• Canonical SMILES: CN(C1CCOC(C1)(C)C)Cc1ccccc1c1nc(cc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C23H33N3O2/c1-22(2,3)19-13-20(27)25-21(24-19)18-10-8-7-9-16(18)15-26(6)17-11-12-28-23(4,5)14-17/h7-10,13,17H,11-12,14-15H2,1-6H3,(H,24,25,27)
• InChIKey: VYIWLEGRZSABOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.838501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.044566657
• LogD (pH = 7.4): 1.3683717
• Log P: 2.5695298
• 摩尔折射率: 115.3082 cm^3
• 极化性: 44.078297 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.42
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5