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

• ChemBase编号: 725148
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1nc(c(s1)C)C
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCCc1sc(c(n1)C)C)C)C
• InChI: InChI=1S/C17H22N6S/c1-10-13(4)24-15(20-10)7-9-19-17-18-8-6-14(21-17)16-11(2)22-23(5)12(16)3/h6,8H,7,9H2,1-5H3,(H,18,19,21)
• InChIKey: CWYLQIYBHNWOLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.424129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4529822
• LogD (pH = 7.4): 2.4637053
• Log P: 2.4638429
• 摩尔折射率: 109.7661 cm^3
• 极化性: 37.214527 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: 2.7
• LOG S: -4.01
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5