1-(2-{[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 394574
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nc(c(cn1)C(=O)C)C)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C15H18N4O2/c1-9-13(10(2)20)7-16-15(17-9)19(3)8-12-6-14(21-18-12)11-4-5-11/h6-7,11H,4-5,8H2,1-3H3
• InChIKey: RYQHQYRIURBWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-{2-[[(5-cyclopropylisoxazol-3-yl)methyl](methyl)amino]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.752464
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.31815
• LogD (pH = 7.4): 1.3193883
• Log P: 1.3194041
• 摩尔折射率: 79.9667 cm^3
• 极化性: 29.193327 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.15
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5