6-[(diethylamino)methyl]-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 445188
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1ccncc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1ccncc1)CC
• InChI: InChI=1S/C18H22N6O/c1-3-23(4-2)12-15-10-20-17-16(11-22-24(17)13-15)18(25)21-9-14-5-7-19-8-6-14/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,21,25)
• InChIKey: BWWYJHZOMKMLDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.724617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0453157
• LogD (pH = 7.4): -0.17684741
• Log P: 0.88910234
• 摩尔折射率: 108.2443 cm^3
• 极化性: 36.495106 Å^3
• 极化表面积: 75.42 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: 1
• Log P: 1.52
• LOG S: -1.67
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7