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

• ChemBase编号: 222277
• 分子式: C24H29N5O5
• 平均质量: 467.51756
• 单一同位素质量: 467.21686905
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCc1cnccc1)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)NCc1cccnc1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C24H29N5O5/c1-5-15(2)22(23(31)26-12-16-7-6-8-25-11-16)28-21(30)13-29-14-27-18-10-20(34-4)19(33-3)9-17(18)24(29)32/h6-11,14-15,22H,5,12-13H2,1-4H3,(H,26,31)(H,28,30)/t15?,22-/m0/s1
• InChIKey: HNSXFCWLRGLQIV-CEISFSOZSA-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]-3-methyl-N-(pyridin-3-ylmethyl)pentanamide
• IUPAC传统名: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-3-methyl-N-(pyridin-3-ylmethyl)pentanamide

登记号

• PubChem SID: 164278187
• PubChem CID: 42648988

理论计算性质

• Acid pKa: 11.740797
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7570856
• LogD (pH = 7.4): 0.8290999
• Log P: 0.83013767
• 摩尔折射率: 126.8757 cm^3
• 极化性: 47.760574 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