7-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 758007
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C20H18N6O2/c1-13-5-6-16(11-22-13)28-20-15(4-3-8-21-20)10-24-19(27)17-12-23-18-7-9-25-26(18)14(17)2/h3-9,11-12H,10H2,1-2H3,(H,24,27)
• InChIKey: ITDHESWZZRABOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.553093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3050703
• LogD (pH = 7.4): 1.4400426
• Log P: 1.4420935
• 摩尔折射率: 114.343 cm^3
• 极化性: 38.736977 Å^3
• 极化表面积: 94.3 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: 1.49
• LOG S: -3.2
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5