1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 573544
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(NCc2n[nH]c(c2)c2ccccc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C26H30N6O/c1-3-33-22-9-10-24-23(16-22)18(2)28-26(29-24)32-13-11-20(12-14-32)27-17-21-15-25(31-30-21)19-7-5-4-6-8-19/h4-10,15-16,20,27H,3,11-14,17H2,1-2H3,(H,30,31)
• InChIKey: CCBGFKNLTYPBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]piperidin-4-amine
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 11.522357
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.024306
• LogD (pH = 7.4): 2.7492225
• Log P: 3.863513
• 摩尔折射率: 131.9263 cm^3
• 极化性: 52.560684 Å^3
• 极化表面积: 78.96 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: 5
• 质子供体: 2
• Log P: 4.97
• LOG S: -7.39
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 5