1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 529451
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(CC1)NCCc1nc2c(n1C)cccc2
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H32N6O/c1-4-33-20-9-10-22-21(17-20)18(2)28-26(30-22)32-15-12-19(13-16-32)27-14-11-25-29-23-7-5-6-8-24(23)31(25)3/h5-10,17,19,27H,4,11-16H2,1-3H3
• InChIKey: GIGPSGNTAGMDFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20488115
• LogD (pH = 7.4): 1.402077
• Log P: 3.7307441
• 摩尔折射率: 131.581 cm^3
• 极化性: 52.64164 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -7.3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5