methyl 6-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate

• ChemBase编号: 458244
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(c2c(CNc3ncc(C(=O)OC)cc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: COC(=O)c1ccc(nc1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-28-22(27)18-8-9-20(25-14-18)24-13-17-7-4-11-23-21(17)26-12-10-16-5-2-3-6-19(16)15-26/h2-9,11,14H,10,12-13,15H2,1H3,(H,24,25)
• InChIKey: UEZVKMKCCFXAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-({[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate
• 别名: methyl 6-({[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}amino)nicotinate

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.0802631
• LogD (pH = 7.4): 3.7774205
• Log P: 3.7999496
• 摩尔折射率: 111.5537 cm^3
• 极化性: 40.971176 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.270092
• 质子受体: 5