1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 843453
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c12n(c(CC(=O)N3Cc4c(nc(s4)N)CC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCc2c(C1)sc(n2)N)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C16H17N5OS/c1-10-3-2-5-21-11(8-18-15(10)21)7-14(22)20-6-4-12-13(9-20)23-16(17)19-12/h2-3,5,8H,4,6-7,9H2,1H3,(H2,17,19)
• InChIKey: YPEURTPVTDMVFD-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-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 5-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.546244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09192327
• LogD (pH = 7.4): 0.86024135
• Log P: 0.911871
• 摩尔折射率: 90.2889 cm^3
• 极化性: 33.26821 Å^3
• 极化表面积: 76.52 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: 2.03
• LOG S: -3.32
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 2