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

• ChemBase编号: 428079
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1(c(CN(C(c2ncccc2)C)C)ccc1)c1ncccn1
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C17H19N5/c1-14(16-8-3-4-9-18-16)21(2)13-15-7-5-12-22(15)17-19-10-6-11-20-17/h3-12,14H,13H2,1-2H3
• InChIKey: NRILPAFILAYCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyridin-2-yl)ethyl]{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: methyl[1-(pyridin-2-yl)ethyl]{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-methyl-1-pyridin-2-yl-N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0129354
• LogD (pH = 7.4): 2.4984274
• Log P: 2.7084749
• 摩尔折射率: 97.2683 cm^3
• 极化性: 33.44844 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -0.18
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5