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

• ChemBase编号: 859218
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(C1CN(CC1)C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(C1CCN(C1)C)C)CC
• InChI: InChI=1S/C18H28N6O/c1-5-23(6-2)11-14-9-19-17-16(10-20-24(17)12-14)18(25)22(4)15-7-8-21(3)13-15/h9-10,12,15H,5-8,11,13H2,1-4H3
• InChIKey: BPLYDVMZOWHODP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)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): -4.833691
• LogD (pH = 7.4): -1.3002316
• Log P: 0.5728241
• 摩尔折射率: 111.271 cm^3
• 极化性: 37.808327 Å^3
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.2
• LOG S: -2.0
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 6