N-{3-[(pyridin-3-yl)amino]propyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 623065
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCCNc1cnccc1)C
• Canonical SMILES: CC(N1CCc2c(C1)cccc2)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C20H26N4O/c1-16(24-13-9-17-6-2-3-7-18(17)15-24)20(25)23-12-5-11-22-19-8-4-10-21-14-19/h2-4,6-8,10,14,16,22H,5,9,11-13,15H2,1H3,(H,23,25)
• InChIKey: SXLLKZRMZYJMCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(pyridin-3-yl)amino]propyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(pyridin-3-ylamino)propyl]propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[3-(3-pyridinylamino)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.550501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6766913
• LogD (pH = 7.4): 1.2235564
• Log P: 1.5347984
• 摩尔折射率: 102.199 cm^3
• 极化性: 38.66984 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.11
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7