[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 741481
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n1(c(CN(Cc2c(OC)cccc2)Cc2cnccc2)ccc1)c1ncccn1
• Canonical SMILES: COc1ccccc1CN(Cc1cccn1c1ncccn1)Cc1cccnc1
• InChI: InChI=1S/C23H23N5O/c1-29-22-10-3-2-8-20(22)17-27(16-19-7-4-11-24-15-19)18-21-9-5-14-28(21)23-25-12-6-13-26-23/h2-15H,16-18H2,1H3
• InChIKey: ULYBKJCKODZTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl](pyridin-3-ylmethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [(2-methoxyphenyl)methyl](pyridin-3-ylmethyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (2-methoxybenzyl)(pyridin-3-ylmethyl)[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1378884
• LogD (pH = 7.4): 3.4860835
• Log P: 3.6250405
• 摩尔折射率: 124.3724 cm^3
• 极化性: 43.719215 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.94
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8