5-hydroxy-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrazine-2-carboxamide

• ChemBase编号: 576971
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(ncc(nc1)O)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H18N4O2/c21-15-10-18-14(9-19-15)16(22)17-6-8-20-7-5-12-3-1-2-4-13(12)11-20/h1-4,9-10H,5-8,11H2,(H,17,22)(H,19,21)
• InChIKey: HVCZZRPGTAWEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-hydroxypyrazine-2-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.713412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7615387
• LogD (pH = 7.4): 0.7996554
• Log P: 1.071966
• 摩尔折射率: 83.583 cm^3
• 极化性: 31.513248 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.0
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4