2-(2-aminoethyl)-N-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]quinazolin-4-amine

• ChemBase编号: 826227
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(nc(nc2c1cccc2)CCN)N(Cc1ccc(cc1)C)CCN(C)C
• Canonical SMILES: NCCc1nc(N(Cc2ccc(cc2)C)CCN(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C22H29N5/c1-17-8-10-18(11-9-17)16-27(15-14-26(2)3)22-19-6-4-5-7-20(19)24-21(25-22)12-13-23/h4-11H,12-16,23H2,1-3H3
• InChIKey: INBSSJFRQQOTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]quinazolin-4-amine
• 别名: N-[2-(2-aminoethyl)quinazolin-4-yl]-N',N'-dimethyl-N-(4-methylbenzyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9486291
• LogD (pH = 7.4): 0.93708026
• Log P: 4.2792873
• 摩尔折射率: 113.899 cm^3
• 极化性: 44.4967 Å^3
• 极化表面积: 58.28 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: 3.72
• LOG S: -4.02
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 8