2-(2-aminoethyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]quinazolin-4-amine

• ChemBase编号: 529277
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nc(nc2c1cccc2)CCN)NCc1cc2c(OC(C2)C)cc1
• Canonical SMILES: NCCc1nc(NCc2ccc3c(c2)CC(O3)C)c2c(n1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-13-10-15-11-14(6-7-18(15)25-13)12-22-20-16-4-2-3-5-17(16)23-19(24-20)8-9-21/h2-7,11,13H,8-10,12,21H2,1H3,(H,22,23,24)
• InChIKey: QHQJWWWWSIOBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 18.84274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2298216
• LogD (pH = 7.4): 1.3791456
• Log P: 3.3791194
• 摩尔折射率: 100.7955 cm^3
• 极化性: 39.175365 Å^3
• 极化表面积: 73.06 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: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -3.36
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5