2-(2,4-dimethoxyphenyl)-4-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidin-3-yl]pyridine

• ChemBase编号: 373132
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: c1(nc(n2c1cccc2)C)CN1CC(c2cc(c3c(cc(cc3)OC)OC)ncc2)CC1
• Canonical SMILES: COc1cc(OC)ccc1c1nccc(c1)C1CCN(C1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C26H28N4O2/c1-18-28-24(25-6-4-5-12-30(18)25)17-29-13-10-20(16-29)19-9-11-27-23(14-19)22-8-7-21(31-2)15-26(22)32-3/h4-9,11-12,14-15,20H,10,13,16-17H2,1-3H3
• InChIKey: JGBCEGRWQXSPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-4-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidin-3-yl]pyridine
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-4-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidin-3-yl]pyridine
• 别名: 1-({3-[2-(2,4-dimethoxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-3-methylimidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20796183
• LogD (pH = 7.4): 1.693683
• Log P: 2.9619741
• 摩尔折射率: 126.4392 cm^3
• 极化性: 50.37597 Å^3
• 极化表面积: 51.89 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: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.42
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 6