(1-amino-2-{3-cyclopropyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-yl}ethylidene)amino 2-chloroacetate

• ChemBase编号: 84677
• 分子式: C13H16ClN5O2
• 平均质量: 309.75144
• 单一同位素质量: 309.09925246
• SMILES: N1(C2CC2)C(Nc2cccnc12)C/C(=N/OC(=O)CCl)/N
• Canonical SMILES: ClCC(=O)O/N=C(/CC1Nc2c(N1C1CC1)nccc2)\N
• InChI: InChI=1S/C13H16ClN5O2/c14-7-12(20)21-18-10(15)6-11-17-9-2-1-5-16-13(9)19(11)8-3-4-8/h1-2,5,8,11,17H,3-4,6-7H2,(H2,15,18)
• InChIKey: ZTCVXBXWLXZIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-amino-2-{3-cyclopropyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-yl}ethylidene)amino 2-chloroacetate
• IUPAC传统名: (1-amino-2-{3-cyclopropyl-1H,2H-imidazo[4,5-b]pyridin-2-yl}ethylidene)amino 2-chloroacetate
• 别名: N'-[(2-chloroacetyl)oxy]-2-(3-cyclopropyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)ethanimidamide

登记号

• MDL号: MFCD01566846
• PubChem SID: 162071793
• PubChem CID: 9582837

理论计算性质

• Acid pKa: 18.480103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5354621
• LogD (pH = 7.4): 1.1843178
• Log P: 1.2057072
• 摩尔折射率: 79.2715 cm^3
• 极化性: 29.550497 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true