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

• ChemBase编号: 552297
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(nc(c(cn1)C(NCc1oc(cc1)C)C)C)N1CCCCCCC1
• Canonical SMILES: Cc1ccc(o1)CNC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C20H30N4O/c1-15-9-10-18(25-15)13-21-16(2)19-14-22-20(23-17(19)3)24-11-7-5-4-6-8-12-24/h9-10,14,16,21H,4-8,11-13H2,1-3H3
• InChIKey: YSKFTIPLAZEPJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]-N-[(5-methyl-2-furyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7153484
• LogD (pH = 7.4): 3.3300474
• Log P: 3.6666439
• 摩尔折射率: 102.8524 cm^3
• 极化性: 38.87227 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.84
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5