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

• ChemBase编号: 852512
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1c(N2CC(C(=O)N)CCC2)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: NC(=O)C1CCCN(C1)c1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C18H23N5OS/c1-12-5-2-3-6-14(12)11-25-18-21-15(19)9-16(22-18)23-8-4-7-13(10-23)17(20)24/h2-3,5-6,9,13H,4,7-8,10-11H2,1H3,(H2,20,24)(H2,19,21,22)
• InChIKey: OGSMWIHQWSOTOC-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)piperidine-3-carboxamide
• IUPAC传统名: 1-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)piperidine-3-carboxamide
• 别名: 1-{6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.571541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7057462
• LogD (pH = 7.4): 3.051154
• Log P: 3.3809636
• 摩尔折射率: 104.9363 cm^3
• 极化性: 38.6168 Å^3
• 极化表面积: 98.13 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: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.15
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 5