(1-{[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}cyclobutyl)methanol

• ChemBase编号: 668504
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1c(nc(cc1NCC1(CO)CCC1)N)SCc1ccc(cc1)C
• Canonical SMILES: OCC1(CCC1)CNc1nc(SCc2ccc(cc2)C)nc(c1)N
• InChI: InChI=1S/C18H24N4OS/c1-13-3-5-14(6-4-13)10-24-17-21-15(19)9-16(22-17)20-11-18(12-23)7-2-8-18/h3-6,9,23H,2,7-8,10-12H2,1H3,(H3,19,20,21,22)
• InChIKey: KXUGNJQIUWIMLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}cyclobutyl)methanol
• IUPAC传统名: (1-{[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}cyclobutyl)methanol
• 别名: {1-[({6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}amino)methyl]cyclobutyl}methanol

理论计算性质

JChem

• Acid pKa: 15.07104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9030234
• LogD (pH = 7.4): 3.2320178
• Log P: 3.645998
• 摩尔折射率: 103.3672 cm^3
• 极化性: 38.025036 Å^3
• 极化表面积: 84.06 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: 3
• Log P: 3.29
• LOG S: -4.52
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 7