2-(6-aminopyridin-3-yl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 518948
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1c(csc1C)CN1CCN(C(C(=O)O)c2cnc(N)cc2)CC1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C16H21N5O2S/c1-11-19-13(10-24-11)9-20-4-6-21(7-5-20)15(16(22)23)12-2-3-14(17)18-8-12/h2-3,8,10,15H,4-7,9H2,1H3,(H2,17,18)(H,22,23)
• InChIKey: URZHDGXIHYBFMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.755124
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8244789
• LogD (pH = 7.4): -2.3851504
• Log P: -1.7558717
• 摩尔折射率: 93.0772 cm^3
• 极化性: 35.45919 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.74
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5