1-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 359531
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: C1(=O)NC(C(=O)NCCNc2cnccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCNc1cccnc1
• InChI: InChI=1S/C17H18N4O2/c22-16-14-6-2-1-4-12(14)10-15(21-16)17(23)20-9-8-19-13-5-3-7-18-11-13/h1-7,11,15,19H,8-10H2,(H,20,23)(H,21,22)
• InChIKey: LCHDSYPEPSASBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 1-oxo-N-[2-(pyridin-3-ylamino)ethyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: 1-oxo-N-[2-(pyridin-3-ylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.571766
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.025537135
• LogD (pH = 7.4): 0.24556795
• Log P: 0.2509503
• 摩尔折射率: 88.0174 cm^3
• 极化性: 32.690742 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: -1.35
• LOG S: -1.62
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5