2-[2-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-pyrrol-1-yl]pyrimidine

• ChemBase编号: 328952
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1(c(CN2C(c3n(ccc3)CC2)CC)ccc1)c1ncccn1
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C18H21N5/c1-2-16-17-7-4-10-21(17)12-13-22(16)14-15-6-3-11-23(15)18-19-8-5-9-20-18/h3-11,16H,2,12-14H2,1H3
• InChIKey: GMURSBCCXCHILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-pyrrol-1-yl]pyrimidine
• IUPAC传统名: 2-[2-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)pyrrol-1-yl]pyrimidine
• 别名: 1-ethyl-2-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1856728
• LogD (pH = 7.4): 3.2102447
• Log P: 3.2670448
• 摩尔折射率: 101.9603 cm^3
• 极化性: 34.924496 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.75
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4