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

• ChemBase编号: 610595
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: N1(c2c(CNc3c(c(ncc3)OC)C#N)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: N#Cc1c(ccnc1OC)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H21N5O/c1-28-22-19(13-23)20(8-11-25-22)26-14-17-7-4-10-24-21(17)27-12-9-16-5-2-3-6-18(16)15-27/h2-8,10-11H,9,12,14-15H2,1H3,(H,25,26)
• InChIKey: SOFIVFKLEJSAQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8298466
• LogD (pH = 7.4): 3.4730976
• Log P: 3.4948976
• 摩尔折射率: 111.7132 cm^3
• 极化性: 40.90475 Å^3
• 极化表面积: 74.07 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.62
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 5