1-(4-methyl-2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 773924
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c1(c(nc(nc1)NCCc1cnccc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCc1cccnc1
• InChI: InChI=1S/C14H16N4O/c1-10-13(11(2)19)9-17-14(18-10)16-7-5-12-4-3-6-15-8-12/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,17,18)
• InChIKey: HRSVBJHYGXSYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-5-yl)ethanone
• 别名: 1-{4-methyl-2-[(2-pyridin-3-ylethyl)amino]pyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 14.968292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42584616
• LogD (pH = 7.4): 0.68089646
• Log P: 0.6857792
• 摩尔折射率: 75.0671 cm^3
• 极化性: 27.4838 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.19
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5