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

• ChemBase编号: 598303
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1c(N2CCN(CC2)CCCO)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: OCCCN1CCN(CC1)c1cc(N)nc(n1)SCc1ccc(cc1)C
• InChI: InChI=1S/C19H27N5OS/c1-15-3-5-16(6-4-15)14-26-19-21-17(20)13-18(22-19)24-10-8-23(9-11-24)7-2-12-25/h3-6,13,25H,2,7-12,14H2,1H3,(H2,20,21,22)
• InChIKey: UPFKTZRCKMRJMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.021942869
• LogD (pH = 7.4): 2.6646066
• Log P: 3.1758654
• 摩尔折射率: 112.094 cm^3
• 极化性: 41.393272 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.35
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7