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

• ChemBase编号: 222209
• 分子式: C23H27N5O5S
• 平均质量: 485.55598
• 单一同位素质量: 485.17328999
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCc1cnccc1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1cccnc1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H27N5O5S/c1-32-19-9-16-18(10-20(19)33-2)26-14-28(23(16)31)13-21(29)27-17(6-8-34-3)22(30)25-12-15-5-4-7-24-11-15/h4-5,7,9-11,14,17H,6,8,12-13H2,1-3H3,(H,25,30)(H,27,29)/t17-/m0/s1
• InChIKey: KZXMIBSERWTKLJ-KRWDZBQOSA-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]-4-(methylsulfanyl)-N-(pyridin-3-ylmethyl)butanamide
• IUPAC传统名: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-4-(methylsulfanyl)-N-(pyridin-3-ylmethyl)butanamide

登记号

• PubChem SID: 164278119
• PubChem CID: 39377796

理论计算性质

• Acid pKa: 11.721436
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.07645008
• LogD (pH = 7.4): 0.14846356
• Log P: 0.14950216
• 摩尔折射率: 130.3678 cm^3
• 极化性: 48.99304 Å^3
• 极化表面积: 122.22 Å^2
• 可自由旋转的化学键: 11
• 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