{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 462218
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(cc(c(cc1OC)C)CN(Cc1nccnc1)C)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN(Cc1cnccn1)C
• InChI: InChI=1S/C18H25N3O/c1-13(2)17-9-15(14(3)8-18(17)22-5)11-21(4)12-16-10-19-6-7-20-16/h6-10,13H,11-12H2,1-5H3
• InChIKey: KUYUQAFAHIQFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: [(5-isopropyl-4-methoxy-2-methylphenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• 别名: (5-isopropyl-4-methoxy-2-methylbenzyl)methyl(pyrazin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5921844
• LogD (pH = 7.4): 2.793835
• Log P: 2.886002
• 摩尔折射率: 90.0725 cm^3
• 极化性: 34.91669 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: 3.06
• LOG S: -2.99
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6