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

• ChemBase编号: 581204
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(c(nc(nc1)NCCN1CCCC1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCN1CCCC1
• InChI: InChI=1S/C13H20N4O/c1-10-12(11(2)18)9-15-13(16-10)14-5-8-17-6-3-4-7-17/h9H,3-8H2,1-2H3,(H,14,15,16)
• InChIKey: VLMHCICEFSAIOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.628521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9234161
• LogD (pH = 7.4): -0.20215392
• Log P: 0.31475928
• 摩尔折射率: 73.4165 cm^3
• 极化性: 27.030317 Å^3
• 极化表面积: 58.12 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: 0.98
• LOG S: -1.05
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5