4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine

• ChemBase编号: 535944
• 分子式: C21H23N5S2
• 平均质量: 409.57082
• 单一同位素质量: 409.13948776
• SMILES: c1(c2nn(cc2)CCCc2nc(ccc2)C)c(nc(s1)NCc1sccc1)C
• Canonical SMILES: Cc1cccc(n1)CCCn1ccc(n1)c1sc(nc1C)NCc1cccs1
• InChI: InChI=1S/C21H23N5S2/c1-15-6-3-7-17(23-15)8-4-11-26-12-10-19(25-26)20-16(2)24-21(28-20)22-14-18-9-5-13-27-18/h3,5-7,9-10,12-13H,4,8,11,14H2,1-2H3,(H,22,24)
• InChIKey: FFUIBVSHPQMXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]pyrazol-3-yl}-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
• 别名: 4-methyl-5-{1-[3-(6-methyl-2-pyridinyl)propyl]-1H-pyrazol-3-yl}-N-(2-thienylmethyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.145101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4231696
• LogD (pH = 7.4): 4.227524
• Log P: 4.26075
• 摩尔折射率: 126.4586 cm^3
• 极化性: 44.67442 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -8.23
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 8