6-amino-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 745814
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: C(=O)(c1nc(N)ccc1)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cccc(n1)N)C
• InChI: InChI=1S/C15H18N4O/c1-3-11-7-8-12(17-9-11)10-19(2)15(20)13-5-4-6-14(16)18-13/h4-9H,3,10H2,1-2H3,(H2,16,18)
• InChIKey: YGTOMFUGFYEGIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: 6-amino-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpyridine-2-carboxamide
• 别名: 6-amino-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7015231
• LogD (pH = 7.4): 1.7505466
• Log P: 1.7512103
• 摩尔折射率: 78.9905 cm^3
• 极化性: 29.389433 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -0.75
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4