3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]propanamide

• ChemBase编号: 738713
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: n1c(c(sc1)CCC(=O)NC(Cc1nccnc1)C)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)CCc1scnc1C
• InChI: InChI=1S/C14H18N4OS/c1-10(7-12-8-15-5-6-16-12)18-14(19)4-3-13-11(2)17-9-20-13/h5-6,8-10H,3-4,7H2,1-2H3,(H,18,19)
• InChIKey: OXJDTMYWRGMPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]propanamide
• 别名: N-(1-methyl-2-pyrazin-2-ylethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.805777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41874883
• LogD (pH = 7.4): 0.41908222
• Log P: 0.41908652
• 摩尔折射率: 77.3183 cm^3
• 极化性: 29.942852 Å^3
• 极化表面积: 67.77 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: 1
• Log P: -0.24
• LOG S: -2.43
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6