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

• ChemBase编号: 557764
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1sc(nc1C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1sc(nc1C)C)CC
• InChI: InChI=1S/C18H24N6OS/c1-5-23(6-2)10-14-7-19-17-15(8-21-24(17)11-14)18(25)20-9-16-12(3)22-13(4)26-16/h7-8,11H,5-6,9-10H2,1-4H3,(H,20,25)
• InChIKey: JDHZHSQFKHXGRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.612333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6739056
• LogD (pH = 7.4): 0.088092394
• Log P: 1.1524419
• 摩尔折射率: 114.4259 cm^3
• 极化性: 38.714417 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.92
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7