N-[2-(dimethylamino)ethyl]-7-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 346837
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cnc2n(c1C)ncc2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H23N5OS/c1-13-5-6-15(25-13)12-22(10-9-21(3)4)18(24)16-11-19-17-7-8-20-23(17)14(16)2/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: NNIXFJUGMOZWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-7-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-7-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-7-methyl-N-[(5-methyl-2-thienyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.40151107
• LogD (pH = 7.4): 1.3539917
• Log P: 2.4523861
• 摩尔折射率: 112.373 cm^3
• 极化性: 37.73896 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4