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

• ChemBase编号: 765293
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12c(nc(cc1NCCn1c(=O)nc(cc1C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C18H24N6O/c1-11(2)15-10-16(24-17(21-15)9-13(4)22-24)19-6-7-23-14(5)8-12(3)20-18(23)25/h8-11,19H,6-7H2,1-5H3
• InChIKey: DRGWHBOTNJDUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-(2-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(5-isopropyl-2-methylpyrazolo[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): 1.5848234
• LogD (pH = 7.4): 1.585192
• Log P: 1.5851967
• 摩尔折射率: 109.9072 cm^3
• 极化性: 36.43541 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: 1.84
• LOG S: -3.25
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5