N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 372330
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(cc(no1)CNC(=O)c1cnc(nc1)NCC)C1CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1noc(c1)C1CC1
• InChI: InChI=1S/C14H17N5O2/c1-2-15-14-17-6-10(7-18-14)13(20)16-8-11-5-12(21-19-11)9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,16,20)(H,15,17,18)
• InChIKey: JIYKJSZFKQSLBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[(5-cyclopropyl-3-isoxazolyl)methyl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 极化性: 28.403767 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.446107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42615464
• LogD (pH = 7.4): 0.42624348
• Log P: 0.42624497
• 摩尔折射率: 79.4613 cm^3

Provided by Chembridge

• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.63