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

• ChemBase编号: 743164
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1c(ncs1)C
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCCc1scnc1C)C)C
• InChI: InChI=1S/C16H20N6S/c1-10-14(23-9-19-10)6-8-18-16-17-7-5-13(20-16)15-11(2)21-22(4)12(15)3/h5,7,9H,6,8H2,1-4H3,(H,17,18,20)
• InChIKey: AVDYHMDAYYDXBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9239058
• LogD (pH = 7.4): 1.9288404
• Log P: 1.9289036
• 摩尔折射率: 105.3329 cm^3
• 极化性: 35.4549 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: 2.2
• LOG S: -3.48
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5