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

• ChemBase编号: 848084
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1c(onc1CCC)CN(C(C(=O)O)c1cnc(N)cc1)C
• Canonical SMILES: CCCc1noc(n1)CN(C(c1ccc(nc1)N)C(=O)O)C
• InChI: InChI=1S/C14H19N5O3/c1-3-4-11-17-12(22-18-11)8-19(2)13(14(20)21)9-5-6-10(15)16-7-9/h5-7,13H,3-4,8H2,1-2H3,(H2,15,16)(H,20,21)
• InChIKey: IHSHKHXJGUGGAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.551178
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.38710445
• LogD (pH = 7.4): -1.6825348
• Log P: -0.31496572
• 摩尔折射率: 81.6956 cm^3
• 极化性: 30.19662 Å^3
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.69
• LOG S: -4.94
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 7