4-methyl-6-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,3-benzothiazol-2-amine

• ChemBase编号: 666201
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1c(onc1CN1CCN(CC1)C)c1cc2c(nc(s2)N)c(c1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C16H20N6OS/c1-10-7-11(8-12-14(10)19-16(17)24-12)15-18-13(20-23-15)9-22-5-3-21(2)4-6-22/h7-8H,3-6,9H2,1-2H3,(H2,17,19)
• InChIKey: IVHAVPBNARMNBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,3-benzothiazol-2-amine
• IUPAC传统名: 4-methyl-6-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,3-benzothiazol-2-amine
• 别名: 4-methyl-6-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,3-benzothiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.901228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41008726
• LogD (pH = 7.4): 2.1276016
• Log P: 2.5746853
• 摩尔折射率: 106.1648 cm^3
• 极化性: 37.27384 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.2
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3