(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 221389
• 分子式: C21H23N5O5
• 平均质量: 425.43782
• 单一同位素质量: 425.16991886
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCc1ncccc1)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C21H23N5O5/c1-13(20(28)23-10-14-6-4-5-7-22-14)25-19(27)11-26-12-24-16-9-18(31-3)17(30-2)8-15(16)21(26)29/h4-9,12-13H,10-11H2,1-3H3,(H,23,28)(H,25,27)/t13-/m0/s1
• InChIKey: OPQOSYDDWNLBJL-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(pyridin-2-ylmethyl)propanamide

登记号

• PubChem SID: 164277299
• PubChem CID: 29147231

理论计算性质

• Acid pKa: 11.636062
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.4389496
• LogD (pH = 7.4): -0.4207146
• Log P: -0.42045432
• 摩尔折射率: 112.7569 cm^3
• 极化性: 42.26637 Å^3
• 极化表面积: 122.22 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