2-(2-{[(2-phenyl-1,3-oxazol-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 402027
• 分子式: C20H15N5O3
• 平均质量: 373.3648
• 单一同位素质量: 373.11748937
• SMILES: n1c(occ1CNc1nc(c2cc(C(=O)O)ccn2)ccn1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H15N5O3/c26-19(27)14-6-8-21-17(10-14)16-7-9-22-20(25-16)23-11-15-12-28-18(24-15)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,26,27)(H,22,23,25)
• InChIKey: ORXINLDTNOPYGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6655147
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.92517686
• LogD (pH = 7.4): -0.51433
• Log P: 2.4979048
• 摩尔折射率: 112.255 cm^3
• 极化性: 39.75309 Å^3
• 极化表面积: 114.03 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: 7
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.1
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6