5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 714181
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c1(c2nc(ncc2C)NCc2nc(sc2)C(C)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCc2csc(n2)C(C)C)ncc1C
• InChI: InChI=1S/C16H20N6S/c1-10(2)15-20-13(9-23-15)7-18-16-17-5-11(3)14(21-16)12-6-19-22(4)8-12/h5-6,8-10H,7H2,1-4H3,(H,17,18,21)
• InChIKey: AODNDRQKJDLSHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.363683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.004986
• LogD (pH = 7.4): 3.006956
• Log P: 3.0069814
• 摩尔折射率: 104.5118 cm^3
• 极化性: 35.616596 Å^3
• 极化表面积: 68.52 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: 2.33
• LOG S: -3.59
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5