1-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 724245
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCn1c(=O)nc(cc1C)C)CC
• Canonical SMILES: CCc1cc(NCCn2c(C)cc(nc2=O)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H24N6O/c1-6-15-10-16(24-17(21-15)13(4)14(5)22-24)19-7-8-23-12(3)9-11(2)20-18(23)25/h9-10,19H,6-8H2,1-5H3
• InChIKey: QBASFNSRCFORAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5553101
• LogD (pH = 7.4): 1.5556278
• Log P: 1.5556319
• 摩尔折射率: 110.3739 cm^3
• 极化性: 36.356346 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: 1.95
• LOG S: -3.35
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5