{1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 318337
• 分子式: C12H19N3
• 平均质量: 205.29936
• 单一同位素质量: 205.15789762
• SMILES: N1(Cc2nc(ccc2)C)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C12H19N3/c1-10-3-2-4-12(14-10)9-15-6-5-11(7-13)8-15/h2-4,11H,5-9,13H2,1H3
• InChIKey: AXRWQPDGOZGYOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methanamine
• IUPAC传统名: {1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methanamine
• 别名: ({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.62552
• LogD (pH = 7.4): -2.660399
• Log P: 0.17857882
• 摩尔折射率: 62.0131 cm^3
• 极化性: 24.585041 Å^3
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: 0.69
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3