3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 569180
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1C(c3n(ccc3)CC1)CC)C)ncn2
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C19H24N6O/c1-4-16-17-6-5-9-23(17)10-11-24(16)18(26)8-7-15-13(2)22-19-20-12-21-25(19)14(15)3/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3
• InChIKey: SCGGZZFESOCHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}propan-1-one
• 别名: 6-[3-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.981816
• LogD (pH = 7.4): 1.9818175
• Log P: 1.9818175
• 摩尔折射率: 111.9897 cm^3
• 极化性: 37.56109 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.96
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4