(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(4-methyl-1,3-thiazol-2-yl)-4-(methylsulfanyl)butanamide

• ChemBase编号: 222634
• 分子式: C21H25N5O5S2
• 平均质量: 491.5837
• 单一同位素质量: 491.12971093
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)Nc1nc(cs1)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1scc(n1)C)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H25N5O5S2/c1-12-10-33-21(23-12)25-19(28)14(5-6-32-4)24-18(27)9-26-11-22-15-8-17(31-3)16(30-2)7-13(15)20(26)29/h7-8,10-11,14H,5-6,9H2,1-4H3,(H,24,27)(H,23,25,28)/t14-/m0/s1
• InChIKey: FYPJCOQIEIALFW-AWEZNQCLSA-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-(4-methyl-1,3-thiazol-2-yl)-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(4-methyl-1,3-thiazol-2-yl)-4-(methylsulfanyl)butanamide

登记号

• PubChem SID: 164278544
• PubChem CID: 39378316

理论计算性质

• Acid pKa: 10.534573
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1341648
• LogD (pH = 7.4): 1.1343758
• Log P: 1.1346829
• 摩尔折射率: 128.7437 cm^3
• 极化性: 47.666862 Å^3
• 极化表面积: 122.22 Å^2
• 可自由旋转的化学键: 10
• 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