5-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 738572
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1Cc2c(nc(s2)N)CC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C18H20N4OS2/c1-11-15(9-22-8-7-14-16(10-22)25-18(19)21-14)20-17(23-11)12-3-5-13(24-2)6-4-12/h3-6H,7-10H2,1-2H3,(H2,19,21)
• InChIKey: VDBCVNZSHRAIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.752905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8625858
• LogD (pH = 7.4): 3.1229603
• Log P: 3.2312958
• 摩尔折射率: 114.3087 cm^3
• 极化性: 39.809475 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.56
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4