2-(pyridin-2-yl)-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 840555
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: N1(C(c2ncccc2)CCC1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)C1CCCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H19N5/c1-3-9-20-16(6-1)18-8-5-11-24(18)14-15-12-22-19(23-13-15)17-7-2-4-10-21-17/h1-4,6-7,9-10,12-13,18H,5,8,11,14H2
• InChIKey: MBFFSCBZJQNWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(pyridin-2-yl)-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-pyridin-2-yl-5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0064335
• LogD (pH = 7.4): 2.4819293
• Log P: 2.6843588
• 摩尔折射率: 103.367 cm^3
• 极化性: 36.64655 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 1.15
• LOG S: -0.19
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4