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

• ChemBase编号: 221491
• 分子式: C22H30N4O5
• 平均质量: 430.4974
• 单一同位素质量: 430.22162008
• SMILES: N1(C(=O)N[C@H](C(=O)OC)[C@@H](CC)C)C(c2c(nc[nH]2)CC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1cc(OC)cc(c1)OC)[nH]cn2)C
• InChI: InChI=1S/C22H30N4O5/c1-6-13(2)18(21(27)31-5)25-22(28)26-8-7-17-19(24-12-23-17)20(26)14-9-15(29-3)11-16(10-14)30-4/h9-13,18,20H,6-8H2,1-5H3,(H,23,24)(H,25,28)/t13-,18+,20?/m1/s1
• InChIKey: QATGDIKBGJSNQD-BPAMGIGYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277401
• PubChem CID: 42648824

理论计算性质

• Acid pKa: 12.110605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3209531
• LogD (pH = 7.4): 1.8764794
• Log P: 1.8965136
• 摩尔折射率: 114.1628 cm^3
• 极化性: 44.45068 Å^3
• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 8
• 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