N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-ethylpyrimidin-2-amine

• ChemBase编号: 393946
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(N2CCCCCCC2)c(CNc2ncc(cn2)CC)cccn1
• Canonical SMILES: CCc1cnc(nc1)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C19H27N5/c1-2-16-13-21-19(22-14-16)23-15-17-9-8-10-20-18(17)24-11-6-4-3-5-7-12-24/h8-10,13-14H,2-7,11-12,15H2,1H3,(H,21,22,23)
• InChIKey: IAFVWBRBGKQZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-ethylpyrimidin-2-amine
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-ethylpyrimidin-2-amine
• 别名: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-5-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.070981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4082897
• LogD (pH = 7.4): 4.0836625
• Log P: 4.108095
• 摩尔折射率: 101.0461 cm^3
• 极化性: 37.121666 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.96
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5