N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 579063
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C14H19N5O2/c1-9(2)12-5-11(18-21-12)13(20)19(4)8-10-6-16-14(15-3)17-7-10/h5-7,9H,8H2,1-4H3,(H,15,16,17)
• InChIKey: QXUOKNHSAQFUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}isoxazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.03

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0595582
• LogD (pH = 7.4): 1.0611964
• Log P: 1.0612174
• 摩尔折射率: 81.5618 cm^3
• 极化性: 29.123016 Å^3
• 极化表面积: 84.15 Å^2