1-(4-propylpyrimidine-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 515300
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-2-5-18-17(13-21-14-24-18)20(27)25-10-7-15(8-11-25)19(26)23-12-16-6-3-4-9-22-16/h3-4,6,9,13-15H,2,5,7-8,10-12H2,1H3,(H,23,26)
• InChIKey: KXBVJNOJHGVWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-propylpyrimidine-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4-propylpyrimidine-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(4-propylpyrimidin-5-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.595063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68432075
• LogD (pH = 7.4): 0.7020876
• Log P: 0.70231926
• 摩尔折射率: 102.4478 cm^3
• 极化性: 38.90101 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -1.44
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6