2-{[cyclohexyl(thiophen-2-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 747810
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(C(NCC(=O)Nc2nccnc2)C2CCCCC2)sccc1
• Canonical SMILES: O=C(Nc1cnccn1)CNC(c1cccs1)C1CCCCC1
• InChI: InChI=1S/C17H22N4OS/c22-16(21-15-11-18-8-9-19-15)12-20-17(14-7-4-10-23-14)13-5-2-1-3-6-13/h4,7-11,13,17,20H,1-3,5-6,12H2,(H,19,21,22)
• InChIKey: OTULKGWDCCYRCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[cyclohexyl(thiophen-2-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[cyclohexyl(thiophen-2-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[cyclohexyl(2-thienyl)methyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.338625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09220502
• LogD (pH = 7.4): 1.8202516
• Log P: 2.6899242
• 摩尔折射率: 91.9727 cm^3
• 极化性: 35.357227 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.35
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6