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

• ChemBase编号: 753175
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c(N2CC(O)CCC2)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: OC1CCCN(C1)c1nc(SCc2ccccc2C)nc(c1)N
• InChI: InChI=1S/C17H22N4OS/c1-12-5-2-3-6-13(12)11-23-17-19-15(18)9-16(20-17)21-8-4-7-14(22)10-21/h2-3,5-6,9,14,22H,4,7-8,10-11H2,1H3,(H2,18,19,20)
• InChIKey: IFPUBHCHRUEQSR-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)piperidin-3-ol
• IUPAC传统名: 1-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-{6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0676782
• LogD (pH = 7.4): 3.4134288
• Log P: 3.7343507
• 摩尔折射率: 98.3897 cm^3
• 极化性: 36.18328 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4