4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 608086
• 分子式: C18H17N7S
• 平均质量: 363.43948
• 单一同位素质量: 363.12661458
• SMILES: c1(ncnn1C)c1nc(ncc1)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N7S/c1-25-17(21-12-22-25)14-7-9-19-18(24-14)20-10-8-16-23-15(11-26-16)13-5-3-2-4-6-13/h2-7,9,11-12H,8,10H2,1H3,(H,19,20,24)
• InChIKey: DFHPITYSILHEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2-methyl-1,2,4-triazol-3-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.20128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0788863
• LogD (pH = 7.4): 3.07977
• Log P: 3.0797813
• 摩尔折射率: 124.2808 cm^3
• 极化性: 39.56149 Å^3
• 极化表面积: 81.41 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: 1
• Log P: 3.04
• LOG S: -4.45
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6