N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 432587
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: N1(c2c(CNC(=O)c3nccnc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnccn1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H19N5O/c26-20(18-13-21-9-10-22-18)24-12-16-6-3-8-23-19(16)25-11-7-15-4-1-2-5-17(15)14-25/h1-6,8-10,13H,7,11-12,14H2,(H,24,26)
• InChIKey: GLTDNYXUNNHRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}pyrazine-2-carboxamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.447458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3095738
• LogD (pH = 7.4): 1.9499941
• Log P: 1.9717313
• 摩尔折射率: 100.4673 cm^3
• 极化性: 37.35713 Å^3
• 极化表面积: 71.01 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: 2.91
• LOG S: -4.78
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4