N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 362313
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H16N4O2S/c22-15(13-11-19-17-21(16(13)23)9-10-24-17)18-6-8-20-7-5-12-3-1-2-4-14(12)20/h1-4,9-11H,5-8H2,(H,18,22)
• InChIKey: XMARIVYHRGNIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.009293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8335226
• LogD (pH = 7.4): 1.8407506
• Log P: 1.8408436
• 摩尔折射率: 94.4357 cm^3
• 极化性: 35.22952 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.61
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4