1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 779344
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c12c(nc(s1)N)CCN(C2)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)sc(n2)N)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N4OS/c18-17-20-14-7-8-21(10-15(14)23-17)16(22)6-5-11-9-19-13-4-2-1-3-12(11)13/h1-4,9,19H,5-8,10H2,(H2,18,20)
• InChIKey: SUVCFAJFPLGCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-(1H-indol-3-yl)propan-1-one
• 别名: 5-[3-(1H-indol-3-yl)propanoyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.81
• LOG S: -2.28
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2

JChem

• LogD (pH = 5.5): 2.2098
• LogD (pH = 7.4): 2.2351422
• Log P: 2.2354755
• 摩尔折射率: 91.1793 cm^3
• 极化性: 35.551453 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.014212
• 质子受体: 3
• 质子供体: 2