5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 394113
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(onc1COC)c1cnc(N(Cc2nc3c([nH]2)ccc(c3)C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C19H20N6O2/c1-12-4-6-14-15(8-12)22-16(21-14)10-25(2)18-7-5-13(9-20-18)19-23-17(11-26-3)24-27-19/h4-9H,10-11H2,1-3H3,(H,21,22)
• InChIKey: PYJWPTQGFWPURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 11.740783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0903745
• LogD (pH = 7.4): 3.4349337
• Log P: 3.4409394
• 摩尔折射率: 113.33 cm^3
• 极化性: 39.6818 Å^3
• 极化表面积: 92.96 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: 3.17
• LOG S: -4.56
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 6