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

• ChemBase编号: 678174
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1ncsc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCCc1ncsc1)C)C
• InChI: InChI=1S/C15H18N6S/c1-10-14(11(2)21(3)20-10)13-5-7-17-15(19-13)16-6-4-12-8-22-9-18-12/h5,7-9H,4,6H2,1-3H3,(H,16,17,19)
• InChIKey: AHYSNTNIGXIHAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.460452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6909802
• LogD (pH = 7.4): 1.6948677
• Log P: 1.6949173
• 摩尔折射率: 100.2691 cm^3
• 极化性: 33.694885 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: 1.75
• LOG S: -2.99
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5