1-{3-[(2-amino-5-ethylpyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 641351
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: n1c(c(cnc1N)CC)NC1CN(C(=O)C)CCC1
• Canonical SMILES: CCc1cnc(nc1NC1CCCN(C1)C(=O)C)N
• InChI: InChI=1S/C13H21N5O/c1-3-10-7-15-13(14)17-12(10)16-11-5-4-6-18(8-11)9(2)19/h7,11H,3-6,8H2,1-2H3,(H3,14,15,16,17)
• InChIKey: NADZXUZNUZTNFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-amino-5-ethylpyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[(2-amino-5-ethylpyrimidin-4-yl)amino]piperidin-1-yl}ethanone
• 别名: N~4~-(1-acetylpiperidin-3-yl)-5-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.580124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.61681837
• LogD (pH = 7.4): 0.45780814
• Log P: 0.63592464
• 摩尔折射率: 77.0197 cm^3
• 极化性: 27.809177 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.56
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3