5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase编号: 844586
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12n(c(cc(n1)C(=O)N1C(c3n(ccc3)CC1)CC)C(C)C)ncn2
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H22N6O/c1-4-14-15-6-5-7-22(15)8-9-23(14)17(25)13-10-16(12(2)3)24-18(21-13)19-11-20-24/h5-7,10-12,14H,4,8-9H2,1-3H3
• InChIKey: BAYUTCKSZHMOBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC传统名: 5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine
• 别名: 5-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-7-isopropyl[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): 2.699058
• LogD (pH = 7.4): 2.6990588
• Log P: 2.6990588
• 摩尔折射率: 107.3694 cm^3
• 极化性: 35.597015 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.27
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3