N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 703855
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NCc1c(n(nc1C)CCC)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1cc(=O)nc2n1ccs2)C
• InChI: InChI=1S/C16H19N5O2S/c1-4-5-21-11(3)12(10(2)19-21)9-17-15(23)13-8-14(22)18-16-20(13)6-7-24-16/h6-8H,4-5,9H2,1-3H3,(H,17,23)
• InChIKey: WNMUKUIKBGJMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.729445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98953635
• LogD (pH = 7.4): 0.9914411
• Log P: 0.99146545
• 摩尔折射率: 106.5673 cm^3
• 极化性: 35.168884 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.48
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 5