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

• ChemBase编号: 519351
• 分子式: C18H21N7S
• 平均质量: 367.47124
• 单一同位素质量: 367.15791471
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCCc1nc2n(c1)ccs2
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCCc1cn2c(n1)scc2)C
• InChI: InChI=1S/C18H21N7S/c1-3-8-25-12-15(13(2)23-25)16-5-7-20-17(22-16)19-6-4-14-11-24-9-10-26-18(24)21-14/h5,7,9-12H,3-4,6,8H2,1-2H3,(H,19,20,22)
• InChIKey: HTNCZBOBOIXFCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.458558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5057645
• LogD (pH = 7.4): 2.5355077
• Log P: 2.5358984
• 摩尔折射率: 126.638 cm^3
• 极化性: 39.49045 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.52
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 7