(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 601877
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1(c(CN2CC(CC2)CN)ccc1)c1ncccn1
• Canonical SMILES: NCC1CCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C14H19N5/c15-9-12-4-8-18(10-12)11-13-3-1-7-19(13)14-16-5-2-6-17-14/h1-3,5-7,12H,4,8-11,15H2
• InChIKey: YENQUYCKODTOPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.505985
• LogD (pH = 7.4): -2.3445868
• Log P: 0.8202046
• 摩尔折射率: 86.3409 cm^3
• 极化性: 29.229877 Å^3
• 极化表面积: 59.97 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: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -0.09
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 4