4-cyclobutyl-6-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 686841
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(cc(o1)CNc1nc(cc(n1)C)C1CCC1)C(C)C
• Canonical SMILES: Cc1nc(NCc2onc(c2)C(C)C)nc(c1)C1CCC1
• InChI: InChI=1S/C16H22N4O/c1-10(2)14-8-13(21-20-14)9-17-16-18-11(3)7-15(19-16)12-5-4-6-12/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,18,19)
• InChIKey: IXFVESQEUQOZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-6-methylpyrimidin-2-amine
• 别名: 4-cyclobutyl-N-[(3-isopropylisoxazol-5-yl)methyl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.940612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9954283
• LogD (pH = 7.4): 3.0712566
• Log P: 3.072317
• 摩尔折射率: 83.7703 cm^3
• 极化性: 30.865026 Å^3
• 极化表面积: 63.84 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: 3.05
• LOG S: -3.89
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5