N-ethyl-4-[(6-methoxypyrimidin-4-yl)amino]piperidine-1-carboxamide

• ChemBase编号: 494991
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: C(=O)(N1CCC(Nc2ncnc(c2)OC)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1ncnc(c1)OC
• InChI: InChI=1S/C13H21N5O2/c1-3-14-13(19)18-6-4-10(5-7-18)17-11-8-12(20-2)16-9-15-11/h8-10H,3-7H2,1-2H3,(H,14,19)(H,15,16,17)
• InChIKey: IIQCAAROYOFKCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[(6-methoxypyrimidin-4-yl)amino]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[(6-methoxypyrimidin-4-yl)amino]piperidine-1-carboxamide
• 别名: N-ethyl-4-[(6-methoxypyrimidin-4-yl)amino]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.034688693
• LogD (pH = 7.4): 0.053150322
• Log P: 0.054396328
• 摩尔折射率: 78.0506 cm^3
• 极化性: 28.589798 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.4
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4