N-[2-(5-hydroxypyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase编号: 723399
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: N1(C(=O)c2ncc(nc2)O)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C20H17N5O3/c26-18-11-22-17(10-23-18)20(28)25-8-6-13-4-5-15(9-14(13)12-25)24-19(27)16-3-1-2-7-21-16/h1-5,7,9-11H,6,8,12H2,(H,23,26)(H,24,27)
• InChIKey: CLUBJNRMHCRYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-hydroxypyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(5-hydroxypyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• 别名: N-{2-[(5-hydroxypyrazin-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.691544
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5370287
• LogD (pH = 7.4): 1.5348791
• Log P: 1.5370603
• 摩尔折射率: 103.4652 cm^3
• 极化性: 38.120964 Å^3
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.27
• LOG S: -3.02
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 3