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

• ChemBase编号: 317389
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc(c(cn1)C(NCc1oc(cc1)COC)C)C)N1CCCCCCC1
• Canonical SMILES: COCc1ccc(o1)CNC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C21H32N4O2/c1-16(22-13-18-9-10-19(27-18)15-26-3)20-14-23-21(24-17(20)2)25-11-7-5-4-6-8-12-25/h9-10,14,16,22H,4-8,11-13,15H2,1-3H3
• InChIKey: SQYMEYYJRSONCA-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-(methoxymethyl)furan-2-yl]methyl})amine
• IUPAC传统名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}({[5-(methoxymethyl)furan-2-yl]methyl})amine
• 别名: 1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]-N-{[5-(methoxymethyl)-2-furyl]methyl}ethanamine

理论计算性质

JChem

• 极化性: 41.476624 Å^3
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4071755
• LogD (pH = 7.4): 2.9779828
• Log P: 3.2628605
• 摩尔折射率: 109.1473 cm^3

Provided by Chembridge

• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.45