{[2-(cyclopentyloxy)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 547970
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N(Cc1c(OC2CCCC2)cccc1)(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C19H25N3O/c1-15(18-11-12-20-14-21-18)22(2)13-16-7-3-6-10-19(16)23-17-8-4-5-9-17/h3,6-7,10-12,14-15,17H,4-5,8-9,13H2,1-2H3
• InChIKey: JYCVUGDGPOWLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentyloxy)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[2-(cyclopentyloxy)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[2-(cyclopentyloxy)benzyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5590518
• LogD (pH = 7.4): 3.5156984
• Log P: 3.5628722
• 摩尔折射率: 92.7257 cm^3
• 极化性: 36.18815 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.07
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6