ethyl({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 779272
• 分子式: C23H22N4
• 平均质量: 354.44758
• 单一同位素质量: 354.18444672
• SMILES: c1(ncc(cn1)CN(Cc1ccncc1)CC)c1cc2c(cc1)cccc2
• Canonical SMILES: CCN(Cc1ccncc1)Cc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H22N4/c1-2-27(16-18-9-11-24-12-10-18)17-19-14-25-23(26-15-19)22-8-7-20-5-3-4-6-21(20)13-22/h3-15H,2,16-17H2,1H3
• InChIKey: ABVLOJVFYWPAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: ethyl({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1837296
• LogD (pH = 7.4): 3.8226428
• Log P: 4.172771
• 摩尔折射率: 120.3306 cm^3
• 极化性: 44.05911 Å^3
• 极化表面积: 41.91 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: 3.59
• LOG S: -2.55
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6