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

• ChemBase编号: 671940
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(C(=O)NCC(Oc2cc(CN(Cc3nccnc3)C)ccc2)C)c(ccs1)C
• Canonical SMILES: CN(Cc1cnccn1)Cc1cccc(c1)OC(CNC(=O)c1sccc1C)C
• InChI: InChI=1S/C22H26N4O2S/c1-16-7-10-29-21(16)22(27)25-12-17(2)28-20-6-4-5-18(11-20)14-26(3)15-19-13-23-8-9-24-19/h4-11,13,17H,12,14-15H2,1-3H3,(H,25,27)
• InChIKey: HPWXYQIHOQIOEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7638855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7712258
• LogD (pH = 7.4): 2.7905004
• Log P: 2.8464866
• 摩尔折射率: 115.2545 cm^3
• 极化性: 44.22937 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: 1.86
• LOG S: -3.92
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9