N-methyl-3-[({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzamide

• ChemBase编号: 482248
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n12c(nc(cc1NCc1cc(C(=O)NC)ccc1)c1ccccc1)cc(n2)C
• Canonical SMILES: CNC(=O)c1cccc(c1)CNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-15-11-21-25-19(17-8-4-3-5-9-17)13-20(27(21)26-15)24-14-16-7-6-10-18(12-16)22(28)23-2/h3-13,24H,14H2,1-2H3,(H,23,28)
• InChIKey: MDJXYOUMAPICDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzamide
• IUPAC传统名: N-methyl-3-[({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzamide
• 别名: N-methyl-3-{[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.80644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1779532
• LogD (pH = 7.4): 3.178273
• Log P: 3.178277
• 摩尔折射率: 121.1641 cm^3
• 极化性: 42.356415 Å^3
• 极化表面积: 71.32 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.57
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 5