6-methyl-1-[3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 848652
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n12c(nc(cc1NCCCn1c(=O)cccc1C)c1ccccc1)ccn2
• Canonical SMILES: Cc1cccc(=O)n1CCCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-16-7-5-10-21(27)25(16)14-6-12-22-20-15-18(17-8-3-2-4-9-17)24-19-11-13-23-26(19)20/h2-5,7-11,13,15,22H,6,12,14H2,1H3
• InChIKey: YZPGMRGBOIZHLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-[3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]pyridin-2-one
• 别名: 6-methyl-1-{3-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5791233
• LogD (pH = 7.4): 2.5791624
• Log P: 2.5791628
• 摩尔折射率: 119.6424 cm^3
• 极化性: 41.061066 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.35
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6