1,5-dimethyl (2S)-2-{[4-(pyridin-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}pentanedioate

• ChemBase编号: 221770
• 分子式: C19H23N5O5
• 平均质量: 401.41642
• 单一同位素质量: 401.16991886
• SMILES: N1(C(=O)N[C@H](C(=O)OC)CCC(=O)OC)C(c2c(nc[nH]2)CC1)c1ccncc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccncc1)[nH]cn2)CCC(=O)OC
• InChI: InChI=1S/C19H23N5O5/c1-28-15(25)4-3-14(18(26)29-2)23-19(27)24-10-7-13-16(22-11-21-13)17(24)12-5-8-20-9-6-12/h5-6,8-9,11,14,17H,3-4,7,10H2,1-2H3,(H,21,22)(H,23,27)/t14-,17?/m0/s1
• InChIKey: NINCKXLQJHCPCQ-MBIQTGHCSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl (2S)-2-{[4-(pyridin-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}pentanedioate
• IUPAC传统名: 1,5-dimethyl (2S)-2-[4-(pyridin-4-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]pentanedioate

登记号

• PubChem SID: 164277680
• PubChem CID: 42648893

理论计算性质

• Acid pKa: 12.1135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2264941
• LogD (pH = 7.4): -0.5667258
• Log P: -0.5451368
• 摩尔折射率: 101.0424 cm^3
• 极化性: 39.34985 Å^3
• 极化表面积: 126.51 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