3-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amino}pyrazine-2-carbonitrile

• ChemBase编号: 344639
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c1(c(nccn1)NCCN1Cc2c(CC1)cccc2)C#N
• Canonical SMILES: N#Cc1nccnc1NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H17N5/c17-11-15-16(19-7-6-18-15)20-8-10-21-9-5-13-3-1-2-4-14(13)12-21/h1-4,6-7H,5,8-10,12H2,(H,19,20)
• InChIKey: IXWNVSBRDQKYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amino}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]amino}pyrazine-2-carbonitrile
• 别名: 3-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]amino}-2-pyrazinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.78763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9698812
• LogD (pH = 7.4): 0.8037463
• Log P: 1.6300893
• 摩尔折射率: 83.5424 cm^3
• 极化性: 31.034988 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.49
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4