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

• ChemBase编号: 726342
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(c(nn(c1)CCC)C)c1nc(NC(c2nc(cs2)C)C)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC(c1scc(n1)C)C)C
• InChI: InChI=1S/C17H22N6S/c1-5-8-23-9-14(12(3)22-23)15-6-7-18-17(21-15)20-13(4)16-19-11(2)10-24-16/h6-7,9-10,13H,5,8H2,1-4H3,(H,18,20,21)
• InChIKey: GQHSNCBDHWNMRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.237923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8273497
• LogD (pH = 7.4): 2.829475
• Log P: 2.8295026
• 摩尔折射率: 108.6272 cm^3
• 极化性: 37.45523 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.07
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6