N-(1,2-oxazol-3-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 382327
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(ncc(C(=O)NCc2nocc2)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)NCc1ccon1
• InChI: InChI=1S/C13H15N5O2/c19-12(14-9-11-3-6-20-17-11)10-7-15-13(16-8-10)18-4-1-2-5-18/h3,6-8H,1-2,4-5,9H2,(H,14,19)
• InChIKey: RAHFVRUGAVANAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.422302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4871126
• LogD (pH = 7.4): 0.4871685
• Log P: 0.48716956
• 摩尔折射率: 74.1454 cm^3
• 极化性: 26.65041 Å^3
• 极化表面积: 84.15 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: 0.64
• LOG S: -1.74
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4