2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 857902
• 分子式: C20H27N7S
• 平均质量: 397.54028
• 单一同位素质量: 397.2048649
• SMILES: c1(c(nn(c1)CCC)C)c1nc(N2CCN(Cc3nc(sc3)C)CC2)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)N1CCN(CC1)Cc1csc(n1)C)C
• InChI: InChI=1S/C20H27N7S/c1-4-7-27-13-18(15(2)24-27)19-5-6-21-20(23-19)26-10-8-25(9-11-26)12-17-14-28-16(3)22-17/h5-6,13-14H,4,7-12H2,1-3H3
• InChIKey: MLPKFGNALWPNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-4-(3-methyl-1-propylpyrazol-4-yl)pyrimidine
• 别名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0911975
• LogD (pH = 7.4): 2.7244637
• Log P: 2.7431238
• 摩尔折射率: 124.4182 cm^3
• 极化性: 43.778072 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.9
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6