N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 551262
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-12-14(10-20-18(21-12)24(2)3)17(25)19-11-15-22-16(26-23-15)9-13-7-5-4-6-8-13/h4-8,10H,9,11H2,1-3H3,(H,19,25)
• InChIKey: MJPVCMQEOSYGMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.699106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0728192
• LogD (pH = 7.4): 2.0737908
• Log P: 2.0738034
• 摩尔折射率: 99.5655 cm^3
• 极化性: 35.898476 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: 2.18
• LOG S: -3.63
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6