5-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}pyrazine-2-carboxamide

• ChemBase编号: 434212
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(ncc(nc1)C)C(=O)NCCC1CN(Cc2ccncc2)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-15-11-23-18(12-22-15)19(25)21-9-6-16-3-2-10-24(13-16)14-17-4-7-20-8-5-17/h4-5,7-8,11-12,16H,2-3,6,9-10,13-14H2,1H3,(H,21,25)
• InChIKey: KCEPIVORVNPDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}pyrazine-2-carboxamide
• 别名: 5-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.874867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5370665
• LogD (pH = 7.4): -0.8690033
• Log P: 0.56821406
• 摩尔折射率: 97.2646 cm^3
• 极化性: 37.363247 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: 1.04
• LOG S: -1.26
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6