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

• ChemBase编号: 567161
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(onc1CCNC(=O)c1c(nc(nc1)N(C)C)C)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-12-14(11-20-18(21-12)24(2)3)16(25)19-10-9-15-22-17(26-23-15)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,19,25)
• InChIKey: ZVWRPUFBWQIZNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.09808
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3008163
• LogD (pH = 7.4): 2.3017933
• Log P: 2.301806
• 摩尔折射率: 110.2039 cm^3
• 极化性: 36.64572 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: 2.76
• LOG S: -4.13
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6