2-(2-aminoethyl)-N-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}quinazolin-4-amine

• ChemBase编号: 339210
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nc(nc2c1cccc2)CCN)N(Cc1cc(OCC=C)ccc1)C
• Canonical SMILES: NCCc1nc(N(Cc2cccc(c2)OCC=C)C)c2c(n1)cccc2
• InChI: InChI=1S/C21H24N4O/c1-3-13-26-17-8-6-7-16(14-17)15-25(2)21-18-9-4-5-10-19(18)23-20(24-21)11-12-22/h3-10,14H,1,11-13,15,22H2,2H3
• InChIKey: LFKCTISCIUAJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}quinazolin-4-amine
• 别名: N-[3-(allyloxy)benzyl]-2-(2-aminoethyl)-N-methylquinazolin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1668242
• LogD (pH = 7.4): 2.3141644
• Log P: 4.313377
• 摩尔折射率: 106.4646 cm^3
• 极化性: 41.608185 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.92
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 8