4-cyclobutyl-6-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 447520
• 分子式: C15H20N4S
• 平均质量: 288.4111
• 单一同位素质量: 288.14086766
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCCc1c(ncs1)C
• Canonical SMILES: Cc1nc(NCCc2scnc2C)nc(c1)C1CCC1
• InChI: InChI=1S/C15H20N4S/c1-10-8-13(12-4-3-5-12)19-15(18-10)16-7-6-14-11(2)17-9-20-14/h8-9,12H,3-7H2,1-2H3,(H,16,18,19)
• InChIKey: NBAXRDVZCYVQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.939569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.534185
• LogD (pH = 7.4): 2.622886
• Log P: 2.6241415
• 摩尔折射率: 83.1073 cm^3
• 极化性: 30.735477 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.81
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5