2-amino-4-{[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}quinazoline-6-carboxylic acid

• ChemBase编号: 529597
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c(nn(c1C)CC)C)C(Nc1nc(nc2c1cc(C(=O)O)cc2)N)C
• Canonical SMILES: CCn1nc(c(c1C)C(Nc1nc(N)nc2c1cc(cc2)C(=O)O)C)C
• InChI: InChI=1S/C18H22N6O2/c1-5-24-11(4)15(10(3)23-24)9(2)20-16-13-8-12(17(25)26)6-7-14(13)21-18(19)22-16/h6-9H,5H2,1-4H3,(H,25,26)(H3,19,20,21,22)
• InChIKey: VMPUXXPCXQLKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}quinazoline-6-carboxylic acid
• IUPAC传统名: 2-amino-4-{[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]amino}quinazoline-6-carboxylic acid
• 别名: 2-amino-4-{[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}quinazoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8153596
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.19428149
• LogD (pH = 7.4): -0.33430788
• Log P: 0.20243604
• 摩尔折射率: 113.635 cm^3
• 极化性: 37.856525 Å^3
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.82
• LOG S: -4.19
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 5