4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 372181
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: C1(C(=O)NCc2ncccc2)NCCN(C1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCNC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H24N6OS/c1-2-26-18-22-9-14(10-23-18)12-24-8-7-20-16(13-24)17(25)21-11-15-5-3-4-6-19-15/h3-6,9-10,16,20H,2,7-8,11-13H2,1H3,(H,21,25)
• InChIKey: NORSHYCOPNIKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 4-{[2-(ethylthio)-5-pyrimidinyl]methyl}-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.972147
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5634487
• LogD (pH = 7.4): 0.16614345
• Log P: 0.71018267
• 摩尔折射率: 104.0054 cm^3
• 极化性: 40.413273 Å^3
• 极化表面积: 83.04 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: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -1.95
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7