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

• ChemBase编号: 544617
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(Cc1cccnc1)C)CC
• InChI: InChI=1S/C19H24N6O/c1-4-24(5-2)13-16-10-21-18-17(11-22-25(18)14-16)19(26)23(3)12-15-7-6-8-20-9-15/h6-11,14H,4-5,12-13H2,1-3H3
• InChIKey: KHHLLJDOOSCTIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-methyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-methyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-methyl-N-(pyridin-3-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): -1.7841002
• LogD (pH = 7.4): 0.047592126
• Log P: 1.1127784
• 摩尔折射率: 113.141 cm^3
• 极化性: 38.335342 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: -1.13
• LOG S: -0.81
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7