{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 404387
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN(C(c1ncncc1)C)C)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C20H28N4O/c1-16(19-8-9-21-15-22-19)23(2)13-17-6-7-20(25-3)18(12-17)14-24-10-4-5-11-24/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3
• InChIKey: INRDHTNWUISHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5355453
• LogD (pH = 7.4): 1.252856
• Log P: 2.5553644
• 摩尔折射率: 102.3962 cm^3
• 极化性: 39.552135 Å^3
• 极化表面积: 41.49 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: 1.53
• LOG S: -1.98
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7