N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine

• ChemBase编号: 828656
• 分子式: C20H17N7S
• 平均质量: 387.46088
• 单一同位素质量: 387.12661458
• SMILES: c12nc(cn1ccs2)CNc1nc(c2cn(nc2)c2cc(ccc2)C)ccn1
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C20H17N7S/c1-14-3-2-4-17(9-14)27-12-15(10-23-27)18-5-6-21-19(25-18)22-11-16-13-26-7-8-28-20(26)24-16/h2-10,12-13H,11H2,1H3,(H,21,22,25)
• InChIKey: UTDORNSFBDEMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-[1-(3-methylphenyl)pyrazol-4-yl]pyrimidin-2-amine
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.832311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4476004
• LogD (pH = 7.4): 3.4594128
• Log P: 3.4595652
• 摩尔折射率: 122.574 cm^3
• 极化性: 42.551834 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.12
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5