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

• ChemBase编号: 816391
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: C(=O)(NCC(Oc1cc(CN(Cc2nccnc2)C)ccc1)C)c1ncccc1
• Canonical SMILES: CC(Oc1cccc(c1)CN(Cc1nccnc1)C)CNC(=O)c1ccccn1
• InChI: InChI=1S/C22H25N5O2/c1-17(13-26-22(28)21-8-3-4-9-25-21)29-20-7-5-6-18(12-20)15-27(2)16-19-14-23-10-11-24-19/h3-12,14,17H,13,15-16H2,1-2H3,(H,26,28)
• InChIKey: FNCTYRLWTFWGOG-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]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propyl]pyridine-2-carboxamide
• 别名: N-[2-(3-{[methyl(2-pyrazinylmethyl)amino]methyl}phenoxy)propyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.548753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.51308364
• LogD (pH = 7.4): 1.5323753
• Log P: 1.5883616
• 摩尔折射率: 110.7945 cm^3
• 极化性: 42.90914 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: 1.52
• LOG S: -3.23
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 9