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

• ChemBase编号: 748844
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(Cc1nccs1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(Cc1nccs1)C)CC
• InChI: InChI=1S/C17H22N6OS/c1-4-22(5-2)10-13-8-19-16-14(9-20-23(16)11-13)17(24)21(3)12-15-18-6-7-25-15/h6-9,11H,4-5,10,12H2,1-3H3
• InChIKey: IFQAJZNLFJZMAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7623875
• LogD (pH = 7.4): -0.0017691728
• Log P: 1.0624101
• 摩尔折射率: 109.8333 cm^3
• 极化性: 37.041527 Å^3
• 极化表面积: 66.63 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: 0
• Log P: -0.39
• LOG S: -2.79
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7