N-[2-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propyl]quinoline-2-carboxamide

• ChemBase编号: 477513
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: n1c(C(=O)NCC(Oc2cc(CN(Cc3nccnc3)C)ccc2)C)ccc2c1cccc2
• Canonical SMILES: CN(Cc1cnccn1)Cc1cccc(c1)OC(CNC(=O)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C26H27N5O2/c1-19(15-29-26(32)25-11-10-21-7-3-4-9-24(21)30-25)33-23-8-5-6-20(14-23)17-31(2)18-22-16-27-12-13-28-22/h3-14,16,19H,15,17-18H2,1-2H3,(H,29,32)
• InChIKey: RNDANHGQUOGUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propyl]quinoline-2-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propyl]quinoline-2-carboxamide
• 别名: N-[2-(3-{[methyl(2-pyrazinylmethyl)amino]methyl}phenoxy)propyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.980704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8884234
• LogD (pH = 7.4): 2.9077027
• Log P: 2.9636886
• 摩尔折射率: 126.8727 cm^3
• 极化性: 50.44374 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.28
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 9