3,5-dimethyl-2-[1-(pyridin-3-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1H-indole

• ChemBase编号: 405581
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)c2cnccc2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCn2c(C1c1cccnc1)ccc2
• InChI: InChI=1S/C23H22N4O/c1-15-7-8-19-18(13-15)16(2)21(25-19)23(28)27-12-11-26-10-4-6-20(26)22(27)17-5-3-9-24-14-17/h3-10,13-14,22,25H,11-12H2,1-2H3
• InChIKey: ZOFXLYNFZHIWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-[1-(pyridin-3-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-[1-(pyridin-3-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1H-indole
• 别名: 2-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-1-pyridin-3-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 13.724761
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5970778
• LogD (pH = 7.4): 3.6590555
• Log P: 3.6599214
• 摩尔折射率: 110.2787 cm^3
• 极化性: 42.708244 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.55
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2