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

• ChemBase编号: 665366
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(nc2c1cc(C(=O)O)cc2)N
• Canonical SMILES: CCCn1nc(c(c1C)CNc1nc(N)nc2c1cc(cc2)C(=O)O)C
• InChI: InChI=1S/C18H22N6O2/c1-4-7-24-11(3)14(10(2)23-24)9-20-16-13-8-12(17(25)26)5-6-15(13)21-18(19)22-16/h5-6,8H,4,7,9H2,1-3H3,(H,25,26)(H3,19,20,21,22)
• InChIKey: ACUCUQCYQMWSNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.822551
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.29958043
• LogD (pH = 7.4): -0.2147423
• Log P: 0.30711243
• 摩尔折射率: 113.7402 cm^3
• 极化性: 37.85691 Å^3
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.04
• LOG S: -4.38
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 6