1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 687080
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(N2CCC(CC2)(O)CO)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: OCC1(O)CCN(CC1)c1cc(N)nc(n1)SCc1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O2S/c1-13-2-4-14(5-3-13)11-25-17-20-15(19)10-16(21-17)22-8-6-18(24,12-23)7-9-22/h2-5,10,23-24H,6-9,11-12H2,1H3,(H2,19,20,21)
• InChIKey: ODNLMAFNPKYULW-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)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-{6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806561
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8327667
• LogD (pH = 7.4): 2.1780024
• Log P: 2.5106144
• 摩尔折射率: 104.7924 cm^3
• 极化性: 38.65099 Å^3
• 极化表面积: 95.5 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: 4
• 质子供体: 3
• Log P: 2.63
• LOG S: -4.07
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5