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

• ChemBase编号: 482143
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NCc1n[nH]c(c1)C
• Canonical SMILES: Nc1nc(NCc2n[nH]c(c2)C)c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C14H14N6O2/c1-7-4-9(20-19-7)6-16-12-10-5-8(13(21)22)2-3-11(10)17-14(15)18-12/h2-5H,6H2,1H3,(H,19,20)(H,21,22)(H3,15,16,17,18)
• InChIKey: YUXNVNHFRRYEBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.136313
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.7512489
• LogD (pH = 7.4): -1.2757345
• Log P: -0.7396223
• 摩尔折射率: 84.1379 cm^3
• 极化性: 30.665478 Å^3
• 极化表面积: 129.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.79
• LOG S: -2.91
• 极化表面积: 129.81 Å^2
• 可自由旋转的化学键: 4