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

• ChemBase编号: 767635
• 分子式: C26H31N5O3S
• 平均质量: 493.62104
• 单一同位素质量: 493.21476088
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N2CCN(C(=O)c3sccc3)CC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C26H31N5O3S/c1-3-34-20-8-9-22-21(16-20)18(2)27-26(28-22)31-10-4-6-19(17-31)24(32)29-11-13-30(14-12-29)25(33)23-7-5-15-35-23/h5,7-9,15-16,19H,3-4,6,10-14,17H2,1-2H3
• InChIKey: DFXOISAZZJZCFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2066584
• LogD (pH = 7.4): 3.2522821
• Log P: 3.2528965
• 摩尔折射率: 136.7036 cm^3
• 极化性: 52.57648 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -6.24
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3