6-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 646601
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C16H16N6OS/c1-11-14(22-9-10-24-16(22)18-11)15(23)17-7-4-6-13-20-19-12-5-2-3-8-21(12)13/h2-3,5,8-10H,4,6-7H2,1H3,(H,17,23)
• InChIKey: RLUKKQPDHHAOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.779211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06701723
• LogD (pH = 7.4): 0.06809015
• Log P: 0.06810386
• 摩尔折射率: 105.4451 cm^3
• 极化性: 33.832047 Å^3
• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.71
• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 5