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

• ChemBase编号: 735883
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(Cc1cscc1)C)CC
• InChI: InChI=1S/C18H23N5OS/c1-4-22(5-2)11-15-8-19-17-16(9-20-23(17)12-15)18(24)21(3)10-14-6-7-25-13-14/h6-9,12-13H,4-5,10-11H2,1-3H3
• InChIKey: BWLFENHGSZSBTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.713711
• LogD (pH = 7.4): 1.0467162
• Log P: 2.1108928
• 摩尔折射率: 112.4037 cm^3
• 极化性: 37.893757 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.15
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7