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

• ChemBase编号: 527792
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(Cc1sccc1C)C)CC
• InChI: InChI=1S/C19H25N5OS/c1-5-23(6-2)11-15-9-20-18-16(10-21-24(18)12-15)19(25)22(4)13-17-14(3)7-8-26-17/h7-10,12H,5-6,11,13H2,1-4H3
• InChIKey: VAAKFODSYLMVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]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): -0.067850254
• LogD (pH = 7.4): 1.6925769
• Log P: 2.7567537
• 摩尔折射率: 117.229 cm^3
• 极化性: 39.6519 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: 0.5
• LOG S: -2.34
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7