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

• ChemBase编号: 758849
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(C1CCOCC1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(C1CCOCC1)C)CC
• InChI: InChI=1S/C18H27N5O2/c1-4-22(5-2)12-14-10-19-17-16(11-20-23(17)13-14)18(24)21(3)15-6-8-25-9-7-15/h10-11,13,15H,4-9,12H2,1-3H3
• InChIKey: NTMIKWUIRCQVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-methyl-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-methyl-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-methyl-N-(tetrahydro-2H-pyran-4-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): -2.2574403
• LogD (pH = 7.4): -0.49701318
• Log P: 0.5671638
• 摩尔折射率: 109.1608 cm^3
• 极化性: 36.985085 Å^3
• 极化表面积: 62.97 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: -1.25
• LOG S: -1.96
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6