3-(1-methyl-1H-pyrrol-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 468578
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C17H20N6OS/c1-22-8-2-4-15(22)13-10-14(21-20-13)16(24)18-7-5-12-11-25-17-19-6-3-9-23(12)17/h2,4,8,10-11H,3,5-7,9H2,1H3,(H,18,24)(H,20,21)
• InChIKey: QLOCSRJHHFFYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.378742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65527827
• LogD (pH = 7.4): 0.5915236
• Log P: 0.71200836
• 摩尔折射率: 101.9385 cm^3
• 极化性: 38.373558 Å^3
• 极化表面积: 78.31 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: 3
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.21
• 极化表面积: 78.31 Å^2
• 可自由旋转的化学键: 5