2-(6-aminopyridin-3-yl)-2-{methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid

• ChemBase编号: 319525
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(oc(n1)CN(C(C(=O)O)c1cnc(N)cc1)C)c1ccccc1
• Canonical SMILES: CN(C(c1ccc(nc1)N)C(=O)O)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-22(15(17(23)24)12-7-8-13(18)19-9-12)10-14-20-21-16(25-14)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H2,18,19)(H,23,24)
• InChIKey: WZBVYRXVOQDEAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-{methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino})acetic acid
• 别名: (6-aminopyridin-3-yl){methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.9557302
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8564082
• LogD (pH = 7.4): -2.040816
• Log P: -0.89360666
• 摩尔折射率: 103.2544 cm^3
• 极化性: 34.970325 Å^3
• 极化表面积: 118.37 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: 1.42
• LOG S: -4.96
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 6