4,6-dimethyl-1-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 593020
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n12c(nc(cc1NCCn1c(=O)nc(cc1C)C)c1ccccc1)ccn2
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-14-12-15(2)25(20(27)23-14)11-10-21-19-13-17(16-6-4-3-5-7-16)24-18-8-9-22-26(18)19/h3-9,12-13,21H,10-11H2,1-2H3
• InChIKey: DGIKNEZHLVVNKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{2-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1119707
• LogD (pH = 7.4): 2.1120095
• Log P: 2.11201
• 摩尔折射率: 116.287 cm^3
• 极化性: 40.17333 Å^3
• 极化表面积: 74.89 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: 1
• Log P: 1.85
• LOG S: -3.41
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5