[(2-methoxyphenyl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 454019
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(nccc1CN(Cc1c(OC)cccc1)Cc1cnccc1)C(C)C
• Canonical SMILES: COc1ccccc1CN(Cc1ccnc(n1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C22H26N4O/c1-17(2)22-24-12-10-20(25-22)16-26(14-18-7-6-11-23-13-18)15-19-8-4-5-9-21(19)27-3/h4-13,17H,14-16H2,1-3H3
• InChIKey: GKRGUXDOZBEFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(2-isopropylpyrimidin-4-yl)-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.93

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.47402
• LogD (pH = 7.4): 3.8457232
• Log P: 3.8532763
• 摩尔折射率: 108.1001 cm^3
• 极化性: 41.85354 Å^3
• 极化表面积: 51.14 Å^2