2-(2-aminoethyl)-N-{[3-methyl-4-(pyrrolidin-1-yl)phenyl]methyl}quinazolin-4-amine

• ChemBase编号: 727018
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(nc(nc2c1cccc2)CCN)NCc1cc(c(N2CCCC2)cc1)C
• Canonical SMILES: NCCc1nc(NCc2ccc(c(c2)C)N2CCCC2)c2c(n1)cccc2
• InChI: InChI=1S/C22H27N5/c1-16-14-17(8-9-20(16)27-12-4-5-13-27)15-24-22-18-6-2-3-7-19(18)25-21(26-22)10-11-23/h2-3,6-9,14H,4-5,10-13,15,23H2,1H3,(H,24,25,26)
• InChIKey: NDSUQELZVOOEMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-{[3-methyl-4-(pyrrolidin-1-yl)phenyl]methyl}quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-{[3-methyl-4-(pyrrolidin-1-yl)phenyl]methyl}quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-(3-methyl-4-pyrrolidin-1-ylbenzyl)quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 18.842829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.89451987
• LogD (pH = 7.4): 2.207589
• Log P: 4.2101064
• 摩尔折射率: 113.6147 cm^3
• 极化性: 43.350178 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 3.92
• LOG S: -4.17
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6