1-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 721184
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(N2CC(O)(CO)CCC2)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: OCC1(O)CCCN(C1)c1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C18H24N4O2S/c1-13-5-2-3-6-14(13)10-25-17-20-15(19)9-16(21-17)22-8-4-7-18(24,11-22)12-23/h2-3,5-6,9,23-24H,4,7-8,10-12H2,1H3,(H2,19,20,21)
• InChIKey: QITFZGVFIBWJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-{6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}-3-(hydroxymethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.561749
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3031679
• LogD (pH = 7.4): 2.6489499
• Log P: 2.9680173
• 摩尔折射率: 104.5716 cm^3
• 极化性: 38.651157 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: 2.4
• LOG S: -3.88
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5