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

• ChemBase编号: 701960
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1nc(sc1)N
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1csc(n1)N)CC
• InChI: InChI=1S/C16H21N7OS/c1-3-22(4-2)8-11-5-18-14-13(7-20-23(14)9-11)15(24)19-6-12-10-25-16(17)21-12/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,17,21)(H,19,24)
• InChIKey: QELHNYBLRXINLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.579294
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1535044
• LogD (pH = 7.4): -0.36237276
• Log P: 0.7023635
• 摩尔折射率: 109.2611 cm^3
• 极化性: 36.352734 Å^3
• 极化表面积: 101.44 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: 2
• Log P: 1.17
• LOG S: -2.82
• 极化表面积: 101.44 Å^2
• 可自由旋转的化学键: 7