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

• ChemBase编号: 603721
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(NCc2n(ccn2)CC)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCc1nccn1CC
• InChI: InChI=1S/C22H30N6O/c1-4-27-13-10-23-21(27)15-24-17-8-11-28(12-9-17)22-25-16(3)19-14-18(29-5-2)6-7-20(19)26-22/h6-7,10,13-14,17,24H,4-5,8-9,11-12,15H2,1-3H3
• InChIKey: QQDAOOZEQVYOPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.010194648
• LogD (pH = 7.4): 1.7119159
• Log P: 2.445811
• 摩尔折射率: 115.6745 cm^3
• 极化性: 45.170258 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: 3.15
• LOG S: -5.83
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 4