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

• ChemBase编号: 405125
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(c(nc(nc1)NCCCN1CCOCC1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCCN1CCOCC1
• InChI: InChI=1S/C14H22N4O2/c1-11-13(12(2)19)10-16-14(17-11)15-4-3-5-18-6-8-20-9-7-18/h10H,3-9H2,1-2H3,(H,15,16,17)
• InChIKey: CIBQANHKYAETLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.076814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0130167
• LogD (pH = 7.4): -0.27502418
• Log P: -0.2495789
• 摩尔折射率: 79.8154 cm^3
• 极化性: 29.57715 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -0.61
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6