2-(2-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 842772
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1(N2Cc3n(ccc3)CC2)nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C17H15N5O2/c23-16(24)12-3-5-18-15(10-12)14-4-6-19-17(20-14)22-9-8-21-7-1-2-13(21)11-22/h1-7,10H,8-9,11H2,(H,23,24)
• InChIKey: AFBPNJYOLKNXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-[2-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6383607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56411254
• LogD (pH = 7.4): -0.87536883
• Log P: 2.2092228
• 摩尔折射率: 88.765 cm^3
• 极化性: 34.07964 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.28
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3