N-[2-(3-methylthiophen-2-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 695419
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(ncc(C(=O)NCCc2c(ccs2)C)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCc1sccc1C
• InChI: InChI=1S/C18H18N4OS/c1-13-8-10-24-16(13)7-9-19-17(23)14-11-20-18(21-12-14)22-15-5-3-2-4-6-15/h2-6,8,10-12H,7,9H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: YEYPADRTJDNVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylthiophen-2-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(3-methyl-2-thienyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.756878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6821952
• LogD (pH = 7.4): 3.6821988
• Log P: 3.6822007
• 摩尔折射率: 96.5387 cm^3
• 极化性: 35.79521 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.98
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6