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

• ChemBase编号: 361857
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(ncc(c1C)C(NCc1oc(cc1)COC)C)c1ccncc1
• Canonical SMILES: COCc1ccc(o1)CNC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C19H22N4O2/c1-13(21-10-16-4-5-17(25-16)12-24-3)18-11-22-19(23-14(18)2)15-6-8-20-9-7-15/h4-9,11,13,21H,10,12H2,1-3H3
• InChIKey: YYISYMQOYCJTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(methoxymethyl)furan-2-yl]methyl}({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• IUPAC传统名: {[5-(methoxymethyl)furan-2-yl]methyl}({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• 别名: N-{[5-(methoxymethyl)-2-furyl]methyl}-1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.026554845
• LogD (pH = 7.4): 1.5160329
• Log P: 1.7686547
• 摩尔折射率: 106.6829 cm^3
• 极化性: 37.55481 Å^3
• 极化表面积: 73.07 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: 1
• Log P: 0.64
• LOG S: -3.24
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6