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

• ChemBase编号: 371109
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(NCC(Oc1cc(CN(Cc2nccnc2)C)ccc1)C)C1CCC1
• Canonical SMILES: CN(Cc1cnccn1)Cc1cccc(c1)OC(CNC(=O)C1CCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-16(12-24-21(26)18-6-4-7-18)27-20-8-3-5-17(11-20)14-25(2)15-19-13-22-9-10-23-19/h3,5,8-11,13,16,18H,4,6-7,12,14-15H2,1-2H3,(H,24,26)
• InChIKey: VJPRQAJDFWSUGD-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]cyclobutanecarboxamide
• IUPAC传统名: N-[2-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propyl]cyclobutanecarboxamide
• 别名: N-[2-(3-{[methyl(2-pyrazinylmethyl)amino]methyl}phenoxy)propyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.580597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7151133
• LogD (pH = 7.4): 1.7343881
• Log P: 1.7903742
• 摩尔折射率: 104.6531 cm^3
• 极化性: 41.062 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.68
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9