N-methyl-5-({[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)furan-2-carboxamide

• ChemBase编号: 839178
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n12c(nc(cc1NCc1oc(C(=O)NC)cc1)C(C)C)cc(n2)C
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C17H21N5O2/c1-10(2)13-8-15(22-16(20-13)7-11(3)21-22)19-9-12-5-6-14(24-12)17(23)18-4/h5-8,10,19H,9H2,1-4H3,(H,18,23)
• InChIKey: VIXJHNSIHBCLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)furan-2-carboxamide
• IUPAC传统名: 5-[({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-N-methylfuran-2-carboxamide
• 别名: 5-{[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.806535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4999707
• LogD (pH = 7.4): 1.5003366
• Log P: 1.5003414
• 摩尔折射率: 102.4612 cm^3
• 极化性: 33.740265 Å^3
• 极化表面积: 84.46 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: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.21
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5