2-ethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 850793
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(C(=O)NCC2CN(Cc3cnccc3)CCC2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H25N5O/c1-2-18-21-11-17(12-22-18)19(25)23-10-16-6-4-8-24(14-16)13-15-5-3-7-20-9-15/h3,5,7,9,11-12,16H,2,4,6,8,10,13-14H2,1H3,(H,23,25)
• InChIKey: RREDOWGHGRIJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.198633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4925861
• LogD (pH = 7.4): 0.2993814
• Log P: 1.2167912
• 摩尔折射率: 98.5747 cm^3
• 极化性: 37.361935 Å^3
• 极化表面积: 71.01 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: 0.43
• LOG S: -0.74
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6