[(1R)-1-(4-methoxyphenyl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 770716
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(ncc(cn1)CN[C@@H](c1ccc(cc1)OC)C)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H23N3O/c1-15-5-4-6-19(11-15)21-23-13-17(14-24-21)12-22-16(2)18-7-9-20(25-3)10-8-18/h4-11,13-14,16,22H,12H2,1-3H3/t16-/m1/s1
• InChIKey: GRMCPHIOVCKUOH-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: [(1R)-1-(4-methoxyphenyl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [(1R)-1-(4-methoxyphenyl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: (1R)-1-(4-methoxyphenyl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5986874
• LogD (pH = 7.4): 3.3348413
• Log P: 4.3621454
• 摩尔折射率: 111.9172 cm^3
• 极化性: 39.791016 Å^3
• 极化表面积: 47.04 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: 1
• Log P: 3.04
• LOG S: -3.22
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6