N,2,6-trimethyl-N-[1-(pyridin-4-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 595076
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: C(=O)(c1nc(nc(c1)C)C)N(C(c1ccncc1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C15H18N4O/c1-10-9-14(18-12(3)17-10)15(20)19(4)11(2)13-5-7-16-8-6-13/h5-9,11H,1-4H3
• InChIKey: FYCVNPCQSMMRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-[1-(pyridin-4-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-[1-(pyridin-4-yl)ethyl]pyrimidine-4-carboxamide
• 别名: N,2,6-trimethyl-N-(1-pyridin-4-ylethyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1847763
• LogD (pH = 7.4): 1.2923698
• Log P: 1.2939783
• 摩尔折射率: 77.3125 cm^3
• 极化性: 29.12516 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -0.2
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3