5-({2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}methyl)-N-propylpyrimidin-2-amine

• ChemBase编号: 730438
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(noc(c1)C(C)C)C1N(Cc2cnc(nc2)NCCC)CCC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C18H27N5O/c1-4-7-19-18-20-10-14(11-21-18)12-23-8-5-6-16(23)15-9-17(13(2)3)24-22-15/h9-11,13,16H,4-8,12H2,1-3H3,(H,19,20,21)
• InChIKey: ULHJDKMNQCNOMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.87194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9164677
• LogD (pH = 7.4): 2.8527255
• Log P: 2.8973274
• 摩尔折射率: 97.6414 cm^3
• 极化性: 36.225533 Å^3
• 极化表面积: 67.08 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: 1.89
• LOG S: -2.21
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 7