2-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 558295
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(C(=O)NCC2CCN(Cc3ccncc3)CC2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-2-18-21-12-17(13-22-18)19(25)23-11-15-5-9-24(10-6-15)14-16-3-7-20-8-4-16/h3-4,7-8,12-13,15H,2,5-6,9-11,14H2,1H3,(H,23,25)
• InChIKey: SXSNMMHZMYEZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.199277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7431704
• LogD (pH = 7.4): 0.03727266
• Log P: 1.1714736
• 摩尔折射率: 98.6735 cm^3
• 极化性: 37.361683 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: 0.47
• LOG S: -0.78
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6