({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amine

• ChemBase编号: 669233
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(c2ncccn2)c(ccc1)CNCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNCc1cccn1c1ncccn1
• InChI: InChI=1S/C21H20N6O/c1-16-7-8-19(15-26-16)28-20-17(5-2-9-23-20)13-22-14-18-6-3-12-27(18)21-24-10-4-11-25-21/h2-12,15,22H,13-14H2,1H3
• InChIKey: VHOQDYLMGHWKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC传统名: ({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})amine
• 别名: ({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl){[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20552105
• LogD (pH = 7.4): 2.064232
• Log P: 2.683633
• 摩尔折射率: 116.9908 cm^3
• 极化性: 40.953617 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.99
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7