2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 508462
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: c1(c(c2c3c(CNCC3)ccc2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)c1cccc2c1CCNC2
• InChI: InChI=1S/C16H15N3O/c1-20-16-15(9-17)14(6-8-19-16)13-4-2-3-11-10-18-7-5-12(11)13/h2-4,6,8,18H,5,7,10H2,1H3
• InChIKey: OSYNZLOZIXQHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carbonitrile
• 别名: 2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86407727
• LogD (pH = 7.4): 0.30219164
• Log P: 2.2939186
• 摩尔折射率: 78.0932 cm^3
• 极化性: 31.007679 Å^3
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.2
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 2