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

• ChemBase编号: 754876
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC1CCOCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC1CCOCC1)CC
• InChI: InChI=1S/C18H27N5O2/c1-3-22(4-2)12-15-10-19-17-16(11-21-23(17)13-15)18(24)20-9-14-5-7-25-8-6-14/h10-11,13-14H,3-9,12H2,1-2H3,(H,20,24)
• InChIKey: OSFRDOYURMGAQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.787815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0206523
• LogD (pH = 7.4): -0.26024786
• Log P: 0.8040885
• 摩尔折射率: 109.0821 cm^3
• 极化性: 36.98512 Å^3
• 极化表面积: 71.76 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: 1.36
• LOG S: -2.88
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7