2-(methylamino)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 521298
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(noc1CN(C(=O)c1cnc(nc1)NC)C(C)C)c1ccccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(C(C)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-12(2)24(17(25)14-9-20-18(19-3)21-10-14)11-15-22-16(23-26-15)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,19,20,21)
• InChIKey: PCWFHKPDFSDHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-isopropyl-2-(methylamino)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-isopropyl-2-(methylamino)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.80885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2602794
• LogD (pH = 7.4): 2.2603705
• Log P: 2.2603717
• 摩尔折射率: 110.8681 cm^3
• 极化性: 36.71936 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.07
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6