N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-(methylsulfanyl)propanamide

• ChemBase编号: 530155
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(nc(c(cn1)C(NC(=O)CCSC)C)C)N1CCCCCCC1
• Canonical SMILES: CSCCC(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C18H30N4OS/c1-14(20-17(23)9-12-24-3)16-13-19-18(21-15(16)2)22-10-7-5-4-6-8-11-22/h13-14H,4-12H2,1-3H3,(H,20,23)
• InChIKey: NHIYTZWGCHKHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-(methylsulfanyl)propanamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.324882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1180713
• LogD (pH = 7.4): 3.1266615
• Log P: 3.1267724
• 摩尔折射率: 102.4496 cm^3
• 极化性: 38.91768 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.41
• LOG S: -5.18
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5