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

• ChemBase编号: 726007
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCSC1CCCCC1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCCSC1CCCCC1)C)C
• InChI: InChI=1S/C18H27N5S/c1-13-17(14(2)23(3)22-13)16-9-10-19-18(21-16)20-11-12-24-15-7-5-4-6-8-15/h9-10,15H,4-8,11-12H2,1-3H3,(H,19,20,21)
• InChIKey: PBKIQILMLLAEGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.288627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3737452
• LogD (pH = 7.4): 3.3772063
• Log P: 3.3772507
• 摩尔折射率: 114.5094 cm^3
• 极化性: 39.804443 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.71
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6