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

• ChemBase编号: 610232
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCNc1cnccc1)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCNc1cccnc1
• InChI: InChI=1S/C18H22N4O/c1-22-13-15-6-3-2-5-14(15)11-17(22)18(23)21-10-9-20-16-7-4-8-19-12-16/h2-8,12,17,20H,9-11,13H2,1H3,(H,21,23)
• InChIKey: SVGOLRZQUNLAEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.372693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7093565
• LogD (pH = 7.4): 0.9543606
• Log P: 1.1180307
• 摩尔折射率: 92.585 cm^3
• 极化性: 35.05919 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 0.03
• LOG S: -2.8
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5