methyl[2-(pyridin-4-yl)ethyl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 706421
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(ncc(cn1)CN(CCc1ccncc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(nc1)N1CCCC1)CCc1ccncc1
• InChI: InChI=1S/C17H23N5/c1-21(11-6-15-4-7-18-8-5-15)14-16-12-19-17(20-13-16)22-9-2-3-10-22/h4-5,7-8,12-13H,2-3,6,9-11,14H2,1H3
• InChIKey: FOTCNLYWWZPEFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(pyridin-4-yl)ethyl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(pyridin-4-yl)ethyl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-2-pyridin-4-yl-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.962334
• LogD (pH = 7.4): 0.9715292
• Log P: 1.9792215
• 摩尔折射率: 90.3913 cm^3
• 极化性: 33.824528 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -0.67
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6