2-(butylsulfanyl)-N4-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-4,6-diamine

• ChemBase编号: 313642
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: n1c(nc(cc1N[C@H](c1ncccc1C)C)N)SCCCC
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C16H23N5S/c1-4-5-9-22-16-20-13(17)10-14(21-16)19-12(3)15-11(2)7-6-8-18-15/h6-8,10,12H,4-5,9H2,1-3H3,(H3,17,19,20,21)/t12-/m0/s1
• InChIKey: PBGFXRAZTPHGLR-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-N4-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-4,6-diamine
• IUPAC传统名: 2-(butylsulfanyl)-N4-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-4,6-diamine
• 别名: 2-(butylthio)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 17.140387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3353465
• LogD (pH = 7.4): 3.6755497
• Log P: 4.0800853
• 摩尔折射率: 96.3398 cm^3
• 极化性: 35.39307 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -3.04
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 7