6-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide

• ChemBase编号: 765152
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: N1(c2c(CNc3nc(C(=O)N)cnc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: NC(=O)c1cncc(n1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H20N6O/c21-19(27)17-11-22-12-18(25-17)24-10-15-6-3-8-23-20(15)26-9-7-14-4-1-2-5-16(14)13-26/h1-6,8,11-12H,7,9-10,13H2,(H2,21,27)(H,24,25)
• InChIKey: RBPKWHSKNWUNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide
• IUPAC传统名: 6-({[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide
• 别名: 6-({[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.206945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1528946
• LogD (pH = 7.4): 1.7935377
• Log P: 1.8152909
• 摩尔折射率: 106.0779 cm^3
• 极化性: 38.501034 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.52
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5