N-[(5-methylpyrazin-2-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 400151
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: n1c(cnc(c1)C)CNC(=O)CCc1ccncc1
• Canonical SMILES: O=C(CCc1ccncc1)NCc1cnc(cn1)C
• InChI: InChI=1S/C14H16N4O/c1-11-8-17-13(9-16-11)10-18-14(19)3-2-12-4-6-15-7-5-12/h4-9H,2-3,10H2,1H3,(H,18,19)
• InChIKey: GHTFBRHMAZMXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-3-(pyridin-4-yl)propanamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.744685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3599867
• LogD (pH = 7.4): -0.24514706
• Log P: -0.24340588
• 摩尔折射率: 70.8967 cm^3
• 极化性: 27.567041 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -0.51
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5