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

• ChemBase编号: 778644
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(ncc(CN2CC(CC2)CN)cn1)c1ncccc1
• Canonical SMILES: NCC1CCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C15H19N5/c16-7-12-4-6-20(10-12)11-13-8-18-15(19-9-13)14-3-1-2-5-17-14/h1-3,5,8-9,12H,4,6-7,10-11,16H2
• InChIKey: LIIGSTKTQLUFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6518254
• LogD (pH = 7.4): -2.3860493
• Log P: 0.7710585
• 摩尔折射率: 89.6472 cm^3
• 极化性: 31.315533 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -0.34
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4