{[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 741543
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(ncc(CN(C(Cc2nccc(c2)C)C)C)cn1)c1occc1
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H22N4O/c1-14-6-7-20-17(9-14)10-15(2)23(3)13-16-11-21-19(22-12-16)18-5-4-8-24-18/h4-9,11-12,15H,10,13H2,1-3H3
• InChIKey: WSQXODAQJACTKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-{[2-(2-furyl)pyrimidin-5-yl]methyl}-N-methyl-1-(4-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4203635
• LogD (pH = 7.4): 2.2488143
• Log P: 3.1379054
• 摩尔折射率: 105.1599 cm^3
• 极化性: 36.81717 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -1.2
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6