2-(2-aminoethyl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylquinazolin-4-amine

• ChemBase编号: 779875
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(nc(nc2c1cccc2)CCN)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: NCCc1nc(N(Cc2[nH]nc(c2)C(C)(C)C)C)c2c(n1)cccc2
• InChI: InChI=1S/C19H26N6/c1-19(2,3)16-11-13(23-24-16)12-25(4)18-14-7-5-6-8-15(14)21-17(22-18)9-10-20/h5-8,11H,9-10,12,20H2,1-4H3,(H,23,24)
• InChIKey: XUUAPKCJLZNUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylquinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methylquinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylquinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 14.414493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7908433
• LogD (pH = 7.4): 1.9385008
• Log P: 3.9376543
• 摩尔折射率: 102.6975 cm^3
• 极化性: 39.708572 Å^3
• 极化表面积: 83.72 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: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -2.99
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6