2-[(5-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-yl)amino]acetic acid

• ChemBase编号: 437566
• 分子式: C19H18FN5O3
• 平均质量: 383.3763232
• 单一同位素质量: 383.13936768
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)NCC(=O)O)c1cc(F)ccc1
• Canonical SMILES: OC(=O)CNc1ncc(cn1)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C19H18FN5O3/c20-14-3-1-2-13(6-14)18-15-11-25(5-4-16(15)28-24-18)10-12-7-21-19(22-8-12)23-9-17(26)27/h1-3,6-8H,4-5,9-11H2,(H,26,27)(H,21,22,23)
• InChIKey: NYTNIJHDDJQZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-yl)amino]acetic acid
• IUPAC传统名: [(5-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-yl)amino]acetic acid
• 别名: N-(5-{[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}pyrimidin-2-yl)glycine

理论计算性质

JChem

• Acid pKa: 2.9441626
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1047516
• LogD (pH = 7.4): -1.5513802
• Log P: -1.0965726
• 摩尔折射率: 101.8221 cm^3
• 极化性: 38.190456 Å^3
• 极化表面积: 104.38 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: 0.62
• LOG S: -4.59
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 6