methyl (2S,3R)-3-methyl-2-{[4-(pyridin-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}pentanoate

• ChemBase编号: 221341
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)N[C@H](C(=O)OC)[C@@H](CC)C)C(c2c(nc[nH]2)CC1)c1ccncc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1ccncc1)[nH]cn2)C
• InChI: InChI=1S/C19H25N5O3/c1-4-12(2)15(18(25)27-3)23-19(26)24-10-7-14-16(22-11-21-14)17(24)13-5-8-20-9-6-13/h5-6,8-9,11-12,15,17H,4,7,10H2,1-3H3,(H,21,22)(H,23,26)/t12-,15+,17?/m1/s1
• InChIKey: AZAXPLJJQQAZRH-AIMZMQLPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3R)-3-methyl-2-{[4-(pyridin-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}pentanoate
• IUPAC传统名: methyl (2S,3R)-3-methyl-2-[4-(pyridin-4-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]pentanoate

登记号

• PubChem SID: 164277251
• PubChem CID: 42648782

理论计算性质

• Acid pKa: 12.110411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31282648
• LogD (pH = 7.4): 0.9725947
• Log P: 0.9941837
• 摩尔折射率: 99.0795 cm^3
• 极化性: 38.50148 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds