N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}thian-4-amine

• ChemBase编号: 842745
• 分子式: C19H32N4S
• 平均质量: 348.54918
• 单一同位素质量: 348.23476804
• SMILES: c1(nc(c(cn1)C(NC1CCSCC1)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NC1CCSCC1
• InChI: InChI=1S/C19H32N4S/c1-15(21-17-8-12-24-13-9-17)18-14-20-19(22-16(18)2)23-10-6-4-3-5-7-11-23/h14-15,17,21H,3-13H2,1-2H3
• InChIKey: GDWKZICQANJKSQ-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}thian-4-amine
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}thian-4-amine
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3795213
• LogD (pH = 7.4): 1.5576624
• Log P: 3.535023
• 摩尔折射率: 105.1523 cm^3
• 极化性: 40.356472 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.71
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4