6-[(diethylamino)methyl]-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 633794
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCn1nc(cc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCn1ccc(n1)C)CC
• InChI: InChI=1S/C18H25N7O/c1-4-23(5-2)12-15-10-20-17-16(11-21-25(17)13-15)18(26)19-7-9-24-8-6-14(3)22-24/h6,8,10-11,13H,4-5,7,9,12H2,1-3H3,(H,19,26)
• InChIKey: DROYLXIDEFVKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.76908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.082544
• LogD (pH = 7.4): -0.321097
• Log P: 0.74325275
• 摩尔折射率: 123.3725 cm^3
• 极化性: 37.818695 Å^3
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.19
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 8