{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 858392
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: n1(c(CN(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)ccc1)c1ncccn1
• Canonical SMILES: COCCN(Cc1cccn1c1ncccn1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H35N5O/c1-33-16-15-30(21-25-10-5-14-32(25)27-28-11-6-12-29-27)19-22-7-4-13-31(20-22)26-17-23-8-2-3-9-24(23)18-26/h2-3,5-6,8-12,14,22,26H,4,7,13,15-21H2,1H3
• InChIKey: MKOQGZNQWLAWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2053385
• LogD (pH = 7.4): 1.1514258
• Log P: 4.146216
• 摩尔折射率: 144.4021 cm^3
• 极化性: 51.538235 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.66
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8