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

• ChemBase编号: 383849
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1c(N2CCC(CC(=O)N)CC2)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: NC(=O)CC1CCN(CC1)c1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C19H25N5OS/c1-13-4-2-3-5-15(13)12-26-19-22-16(20)11-18(23-19)24-8-6-14(7-9-24)10-17(21)25/h2-5,11,14H,6-10,12H2,1H3,(H2,21,25)(H2,20,22,23)
• InChIKey: NWYBRVHXTKQOCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.518694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7349597
• LogD (pH = 7.4): 3.0801332
• Log P: 3.4136577
• 摩尔折射率: 109.6654 cm^3
• 极化性: 40.457096 Å^3
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.54
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 6