N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide

• ChemBase编号: 534701
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c12=NCCCn1c(CC(=O)N(Cc1cn(nc1)c1ccccc1)C)cs2
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H21N5OS/c1-22(12-15-11-21-24(13-15)16-6-3-2-4-7-16)18(25)10-17-14-26-19-20-8-5-9-23(17)19/h2-4,6-7,11,13-14H,5,8-10,12H2,1H3
• InChIKey: YJSOFWPNVXINLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-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-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2062139
• LogD (pH = 7.4): 1.3715267
• Log P: 1.4608865
• 摩尔折射率: 106.5208 cm^3
• 极化性: 40.277657 Å^3
• 极化表面积: 53.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.12
• 极化表面积: 53.73 Å^2