(2R)-2-amino-3-[(2-{[4-(phenylamino)quinazolin-6-yl]carbamoyl}ethyl)sulfanyl]propanoic acid

• ChemBase编号: 5243
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: c1ccccc1Nc1c2cc(ccc2ncn1)NC(=O)CCSC[C@@H](C(=O)O)N
• Canonical SMILES: O=C(Nc1ccc2c(c1)c(ncn2)Nc1ccccc1)CCSC[C@@H](C(=O)O)N
• InChI: InChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1
• InChIKey: NLVZTRZPMRTVRC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-[(2-{[4-(phenylamino)quinazolin-6-yl]carbamoyl}ethyl)sulfanyl]propanoic acid
• IUPAC传统名: (2R)-2-amino-3-[(2-{[4-(phenylamino)quinazolin-6-yl]carbamoyl}ethyl)sulfanyl]propanoic acid
• 别名: S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE

登记号

• PubChem SID: 99444073; 160968672
• PubChem CID: 46937083

理论计算性质

JChem

• Acid pKa: 1.7565373
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.11335879
• LogD (pH = 7.4): 0.11873942
• Log P: 0.12291505
• 摩尔折射率: 113.5273 cm^3
• 极化性: 44.122726 Å^3
• 极化表面积: 130.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.14
• LOG S: -4.42
• 溶解度: 1.57e-02 g/l

详细说明

DrugBank - DB07602

Drug information: experimental