1-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 476657
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1c(c(cnc1C)CC)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: CCc1cnc(nc1NCCN1CCCC(C1)C(=O)N)C
• InChI: InChI=1S/C15H25N5O/c1-3-12-9-18-11(2)19-15(12)17-6-8-20-7-4-5-13(10-20)14(16)21/h9,13H,3-8,10H2,1-2H3,(H2,16,21)(H,17,18,19)
• InChIKey: NUHZNHQJZPGNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide
• 别名: 1-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.790103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3245904
• LogD (pH = 7.4): -0.09668191
• Log P: 1.0706522
• 摩尔折射率: 85.5654 cm^3
• 极化性: 31.788652 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.02
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6