N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 372299
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1n2c(=NCCC2)sc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C17H25N5OS/c1-12-15(13(2)21(3)20-12)5-6-16(23)18-9-7-14-11-24-17-19-8-4-10-22(14)17/h11H,4-10H2,1-3H3,(H,18,23)
• InChIKey: GSZXJJIJWHWETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.630181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95518273
• LogD (pH = 7.4): 0.29846805
• Log P: 0.41471183
• 摩尔折射率: 111.3734 cm^3
• 极化性: 37.148003 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.24
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6