6,7-dimethoxy-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-4-(pyrrolidin-1-yl)quinazoline

• ChemBase编号: 823663
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(c2c(nc(n1)CN1C(c3ncccc3)CCCC1)cc(c(c2)OC)OC)N1CCCC1
• Canonical SMILES: COc1cc2nc(CN3CCCCC3c3ccccn3)nc(c2cc1OC)N1CCCC1
• InChI: InChI=1S/C25H31N5O2/c1-31-22-15-18-20(16-23(22)32-2)27-24(28-25(18)29-12-7-8-13-29)17-30-14-6-4-10-21(30)19-9-3-5-11-26-19/h3,5,9,11,15-16,21H,4,6-8,10,12-14,17H2,1-2H3
• InChIKey: WUDNKDLCSUUPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-4-(pyrrolidin-1-yl)quinazoline
• IUPAC传统名: 6,7-dimethoxy-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-4-(pyrrolidin-1-yl)quinazoline
• 别名: 6,7-dimethoxy-2-{[2-(2-pyridinyl)-1-piperidinyl]methyl}-4-(1-pyrrolidinyl)quinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.0182185
• LogD (pH = 7.4): 4.2617927
• Log P: 4.2659626
• 摩尔折射率: 125.8842 cm^3
• 极化性: 49.401894 Å^3
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.25
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 4