5-ethyl-2-methyl-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 863557
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1=C(CC(O1)CNc1nc(ncc1CC)C)C(C)C
• Canonical SMILES: CCc1cnc(nc1NCC1ON=C(C1)C(C)C)C
• InChI: InChI=1S/C14H22N4O/c1-5-11-7-15-10(4)17-14(11)16-8-12-6-13(9(2)3)18-19-12/h7,9,12H,5-6,8H2,1-4H3,(H,15,16,17)
• InChIKey: MDKXRMUUNINGKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-methylpyrimidin-4-amine
• 别名: 5-ethyl-N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.469318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6617358
• LogD (pH = 7.4): 3.3836544
• Log P: 3.4083374
• 摩尔折射率: 77.0379 cm^3
• 极化性: 28.629425 Å^3
• 极化表面积: 59.4 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: 2.95
• LOG S: -3.64
• 极化表面积: 59.4 Å^2
• 可自由旋转的化学键: 5