4-[(6-cyclopropylpyrimidin-4-yl)amino]-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 433062
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: C(=O)(N1CCC(Nc2cc(C3CC3)ncn2)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1ncnc(c1)C1CC1
• InChI: InChI=1S/C15H23N5O/c1-2-16-15(21)20-7-5-12(6-8-20)19-14-9-13(11-3-4-11)17-10-18-14/h9-12H,2-8H2,1H3,(H,16,21)(H,17,18,19)
• InChIKey: IXZLNFUUDVHIHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.824446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16088499
• LogD (pH = 7.4): 0.5214393
• Log P: 0.52877647
• 摩尔折射率: 83.2646 cm^3
• 极化性: 30.75526 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.55
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4