6-ethoxy-4-methyl-2-{3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}quinazoline

• ChemBase编号: 737120
• 分子式: C25H31N7O2
• 平均质量: 461.55934
• 单一同位素质量: 461.25392327
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N2CCN(c3nccnc3)CC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C25H31N7O2/c1-3-34-20-6-7-22-21(15-20)18(2)28-25(29-22)32-10-4-5-19(17-32)24(33)31-13-11-30(12-14-31)23-16-26-8-9-27-23/h6-9,15-16,19H,3-5,10-14,17H2,1-2H3
• InChIKey: BUIYXJRJMKIQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-{3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-{3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}quinazoline
• 别名: 6-ethoxy-4-methyl-2-(3-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}-1-piperidinyl)quinazoline

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.2628334
• LogD (pH = 7.4): 2.3085635
• Log P: 2.3091793
• 摩尔折射率: 131.3702 cm^3
• 极化性: 50.413456 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -5.94
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 3