N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide

• ChemBase编号: 750336
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c12=NCCCn1c(CC(=O)NCc1c3n(nc1)cccc3)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCCn12)NCc1cnn2c1cccc2
• InChI: InChI=1S/C16H17N5OS/c22-15(8-13-11-23-16-17-5-3-6-20(13)16)18-9-12-10-19-21-7-2-1-4-14(12)21/h1-2,4,7,10-11H,3,5-6,8-9H2,(H,18,22)
• InChIKey: CFPHMGJGPZTEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• 别名: 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.081128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57348657
• LogD (pH = 7.4): 0.59194434
• Log P: 0.6813291
• 摩尔折射率: 103.1823 cm^3
• 极化性: 34.981647 Å^3
• 极化表面积: 62.0 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: 0.72
• LOG S: -2.21
• 极化表面积: 62.0 Å^2
• 可自由旋转的化学键: 4