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

• ChemBase编号: 563239
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c12c(nc(s1)N)CCN(C(=O)CC1c3c(CC1)cccc3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)sc(n2)N)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H19N3OS/c18-17-19-14-7-8-20(10-15(14)22-17)16(21)9-12-6-5-11-3-1-2-4-13(11)12/h1-4,12H,5-10H2,(H2,18,19)
• InChIKey: IUJKZOJIMMMZRJ-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}-2-(2,3-dihydro-1H-inden-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-(2,3-dihydro-1H-inden-1-yl)ethanone
• 别名: 5-(2,3-dihydro-1H-inden-1-ylacetyl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.546246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4477525
• LogD (pH = 7.4): 2.4730947
• Log P: 2.4734282
• 摩尔折射率: 87.8804 cm^3
• 极化性: 33.236496 Å^3
• 极化表面积: 59.22 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: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.6
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 2