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

• ChemBase编号: 531890
• 分子式: C27H32N6O
• 平均质量: 456.58258
• 单一同位素质量: 456.26375967
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(NC(Cn2nccc2)c2ccccc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C27H32N6O/c1-3-34-23-10-11-25-24(18-23)20(2)29-27(31-25)32-16-12-22(13-17-32)30-26(19-33-15-7-14-28-33)21-8-5-4-6-9-21/h4-11,14-15,18,22,26,30H,3,12-13,16-17,19H2,1-2H3
• InChIKey: RERGNXPJWAUYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[1-phenyl-2-(1H-pyrazol-1-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): 1.0520359
• LogD (pH = 7.4): 2.4481814
• Log P: 4.1999784
• 摩尔折射率: 146.41 cm^3
• 极化性: 52.937202 Å^3
• 极化表面积: 68.1 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: 6
• 质子供体: 1
• Log P: 4.9
• LOG S: -6.76
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6