methyl[1-(pyridin-3-yl)ethyl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 755572
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(ncc(CN(C(c2cnccc2)C)C)cn1)N1CCCC1
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C17H23N5/c1-14(16-6-5-7-18-12-16)21(2)13-15-10-19-17(20-11-15)22-8-3-4-9-22/h5-7,10-12,14H,3-4,8-9,13H2,1-2H3
• InChIKey: PDDJEISPGNBDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyridin-3-yl)ethyl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[1-(pyridin-3-yl)ethyl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-pyridin-3-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): 0.11550567
• LogD (pH = 7.4): 1.7531261
• Log P: 2.1071353
• 摩尔折射率: 90.0551 cm^3
• 极化性: 33.900326 Å^3
• 极化表面积: 45.15 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: 1.99
• LOG S: -0.76
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5