(2-methoxyethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})propylamine

• ChemBase编号: 367786
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(ncc(cn1)CN(CCOC)CCC)c1cc(ccc1)C
• Canonical SMILES: COCCN(Cc1cnc(nc1)c1cccc(c1)C)CCC
• InChI: InChI=1S/C18H25N3O/c1-4-8-21(9-10-22-3)14-16-12-19-18(20-13-16)17-7-5-6-15(2)11-17/h5-7,11-13H,4,8-10,14H2,1-3H3
• InChIKey: HCHLNJTWZWWTGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})propylamine
• IUPAC传统名: (2-methoxyethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})propylamine
• 别名: (2-methoxyethyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9567662
• LogD (pH = 7.4): 2.74425
• Log P: 3.5537772
• 摩尔折射率: 102.0334 cm^3
• 极化性: 35.718117 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.18
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8