2-[2-({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 598075
• 分子式: C18H13N7O3
• 平均质量: 375.34092
• 单一同位素质量: 375.10798731
• SMILES: n1c(noc1CNc1nc(c2cc(C(=O)O)ccn2)ccn1)c1ncccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H13N7O3/c26-17(27)11-4-7-20-14(9-11)12-5-8-21-18(23-12)22-10-15-24-16(25-28-15)13-3-1-2-6-19-13/h1-9H,10H2,(H,26,27)(H,21,22,23)
• InChIKey: PPHORAUXKCEZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-(2-{[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.661979
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.26523313
• LogD (pH = 7.4): -1.21237
• Log P: 1.85022
• 摩尔折射率: 109.7915 cm^3
• 极化性: 38.02743 Å^3
• 极化表面积: 139.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.08
• 极化表面积: 139.81 Å^2
• 可自由旋转的化学键: 6