6-[(diethylamino)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 582786
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCc1ncsc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCc1cscn1)CC
• InChI: InChI=1S/C17H22N6OS/c1-3-22(4-2)9-13-7-19-16-15(8-21-23(16)10-13)17(24)18-6-5-14-11-25-12-20-14/h7-8,10-12H,3-6,9H2,1-2H3,(H,18,24)
• InChIKey: JEHBGIKBWDRJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.786333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7409776
• LogD (pH = 7.4): 0.019712128
• Log P: 1.0840522
• 摩尔折射率: 109.7868 cm^3
• 极化性: 37.03998 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.8
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 8