3-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}-N-methylpyridin-2-amine

• ChemBase编号: 609272
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(nccc1)NC)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1cccnc1NC)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O/c1-15-6-8-16(9-7-15)13-21(11-12-22-3)14-17-5-4-10-20-18(17)19-2/h4-10H,11-14H2,1-3H3,(H,19,20)
• InChIKey: MFULNEJZJCAVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}-N-methylpyridin-2-amine
• IUPAC传统名: 3-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}-N-methylpyridin-2-amine
• 别名: 3-{[(2-methoxyethyl)(4-methylbenzyl)amino]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7309739
• LogD (pH = 7.4): 2.471868
• Log P: 2.9551249
• 摩尔折射率: 93.6484 cm^3
• 极化性: 35.21024 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.17
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 8