2-amino-5-methyl-4-phenyl-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 26673
• 分子式: C18H17N3OS
• 平均质量: 323.41208
• 单一同位素质量: 323.10923318
• SMILES: c1(c(sc(c1c1ccccc1)C)N)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1c(N)sc(c1c1ccccc1)C)NCc1cccnc1
• InChI: InChI=1S/C18H17N3OS/c1-12-15(14-7-3-2-4-8-14)16(17(19)23-12)18(22)21-11-13-6-5-9-20-10-13/h2-10H,11,19H2,1H3,(H,21,22)
• InChIKey: FBRHGWSVPWOCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-4-phenyl-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: 2-amino-5-methyl-4-phenyl-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
• 别名: 2-Amino-5-methyl-4-phenyl-N-(pyridin-3-ylmethyl)-thiophene-3-carboxamide

登记号

• MDL号: MFCD03422693
• PubChem SID: 160989980
• PubChem CID: 1231857

理论计算性质

• Acid pKa: 16.025717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5424328
• LogD (pH = 7.4): 3.6139474
• Log P: 3.614961
• 摩尔折射率: 93.6474 cm^3
• 极化性: 36.201736 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false