N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 390490
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C18H21N5O3/c1-13-3-4-16(26-13)15(22-7-9-25-10-8-22)12-20-18(24)14-11-17-19-5-2-6-23(17)21-14/h2-6,11,15H,7-10,12H2,1H3,(H,20,24)
• InChIKey: BJYOIIFWEDXREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.89612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69959605
• LogD (pH = 7.4): 0.9529228
• Log P: 0.95733154
• 摩尔折射率: 106.2937 cm^3
• 极化性: 36.04089 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.43
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 5