2-(2-aminoethyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}quinazolin-4-amine

• ChemBase编号: 718799
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(nc(nc2c1cccc2)CCN)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: NCCc1nc(N(Cc2onc(c2)c2ccncc2)C)c2c(n1)cccc2
• InChI: InChI=1S/C20H20N6O/c1-26(13-15-12-18(25-27-15)14-7-10-22-11-8-14)20-16-4-2-3-5-17(16)23-19(24-20)6-9-21/h2-5,7-8,10-12H,6,9,13,21H2,1H3
• InChIKey: GLQGFTXUORIRHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]quinazolin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22315428
• LogD (pH = 7.4): 0.92857975
• Log P: 2.9277482
• 摩尔折射率: 104.7655 cm^3
• 极化性: 41.660675 Å^3
• 极化表面积: 93.96 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.35
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6