4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 719984
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(Cc2c(c(ncc2CO)C)O)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C17H23N3O2/c1-3-15-16-5-4-6-19(16)7-8-20(15)10-14-13(11-21)9-18-12(2)17(14)22/h4-6,9,15,21-22H,3,7-8,10-11H2,1-2H3
• InChIKey: HFQSEHRUYMBQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.29061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6609953
• LogD (pH = 7.4): 0.988582
• Log P: 1.1295761
• 摩尔折射率: 86.9515 cm^3
• 极化性: 33.31548 Å^3
• 极化表面积: 61.52 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: 2
• Log P: 2.12
• LOG S: -2.2
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4