2-cyclopropyl-4-methyl-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 652107
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NCc1nocc1
• InChI: InChI=1S/C13H14N4O2/c1-8-11(7-14-12(16-8)9-2-3-9)13(18)15-6-10-4-5-19-17-10/h4-5,7,9H,2-3,6H2,1H3,(H,15,18)
• InChIKey: NNCFXDHWVRHUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-methyl-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-(isoxazol-3-ylmethyl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.280369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8319686
• LogD (pH = 7.4): 0.8320641
• Log P: 0.8320658
• 摩尔折射率: 68.8449 cm^3
• 极化性: 25.342176 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.32
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4