5-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 728855
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C17H18N4O2S/c1-20-13-4-3-11(23-2)7-10(13)8-14(20)16(22)21-6-5-12-15(9-21)24-17(18)19-12/h3-4,7-8H,5-6,9H2,1-2H3,(H2,18,19)
• InChIKey: BMVGJCBUKPUIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-(5-methoxy-1-methylindole-2-carbonyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.5462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.771079
• LogD (pH = 7.4): 1.7964141
• Log P: 1.7967474
• 摩尔折射率: 93.7643 cm^3
• 极化性: 35.948826 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.31
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 2