{[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 706667
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(ncc(cn1)CN(Cc1c(CN2CCCC2)cccc1)C)c1occc1
• Canonical SMILES: CN(Cc1ccccc1CN1CCCC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C22H26N4O/c1-25(15-18-13-23-22(24-14-18)21-9-6-12-27-21)16-19-7-2-3-8-20(19)17-26-10-4-5-11-26/h2-3,6-9,12-14H,4-5,10-11,15-17H2,1H3
• InChIKey: PNIGHZKNUHDIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• 别名: 1-[2-(2-furyl)pyrimidin-5-yl]-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5942702
• LogD (pH = 7.4): 1.3388166
• Log P: 3.4185345
• 摩尔折射率: 119.7633 cm^3
• 极化性: 42.3656 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.29
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7