2-(3,4-dimethoxyphenyl)-3-{3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-yl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 187195
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: n1(c(nc2c(c1=O)cccc2)c1cc(c(cc1)OC)OC)c1c([C@@H]2N(CCC2)C)cccn1
• Canonical SMILES: COc1ccc(cc1OC)c1nc2ccccc2c(=O)n1c1ncccc1[C@H]1CCCN1C
• InChI: InChI=1S/C26H26N4O3/c1-29-15-7-11-21(29)19-9-6-14-27-25(19)30-24(17-12-13-22(32-2)23(16-17)33-3)28-20-10-5-4-8-18(20)26(30)31/h4-6,8-10,12-14,16,21H,7,11,15H2,1-3H3/t21-/m1/s1
• InChIKey: WHPKFXMKIMXLIL-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-3-{3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-yl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-3-{3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-yl}quinazolin-4-one

登记号

• PubChem SID: 164243105
• PubChem CID: 16396761

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7561758
• LogD (pH = 7.4): 3.4729037
• Log P: 3.9776533
• 摩尔折射率: 129.5716 cm^3
• 极化性: 48.470882 Å^3
• 极化表面积: 67.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds