3-{[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}piperidin-3-ol

• ChemBase编号: 706823
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(nc(cc1NCC1(O)CNCCC1)N)SCc1c(C)cccc1
• Canonical SMILES: Nc1cc(NCC2(O)CCCNC2)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C18H25N5OS/c1-13-5-2-3-6-14(13)10-25-17-22-15(19)9-16(23-17)21-12-18(24)7-4-8-20-11-18/h2-3,5-6,9,20,24H,4,7-8,10-12H2,1H3,(H3,19,21,22,23)
• InChIKey: BAUISHVBOQWZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}piperidin-3-ol
• 别名: 3-[({6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.042794
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.2574234
• LogD (pH = 7.4): 0.119629905
• Log P: 2.6584501
• 摩尔折射率: 106.7689 cm^3
• 极化性: 39.55241 Å^3
• 极化表面积: 96.09 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: 4
• 质子供体: 4
• Log P: 2.21
• LOG S: -2.7
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 6