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

• ChemBase编号: 561532
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)N2CCN(c3ncccc3)CC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H32N6O2/c1-3-34-21-7-8-23-22(18-21)19(2)28-26(29-23)32-12-9-20(10-13-32)25(33)31-16-14-30(15-17-31)24-6-4-5-11-27-24/h4-8,11,18,20H,3,9-10,12-17H2,1-2H3
• InChIKey: RLFWOAGQEGHPBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4569232
• LogD (pH = 7.4): 3.3283832
• Log P: 3.3709443
• 摩尔折射率: 133.6811 cm^3
• 极化性: 51.307835 Å^3
• 极化表面积: 74.69 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: 2.44
• LOG S: -6.89
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3