2-ethyl-N-methyl-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide

• ChemBase编号: 824701
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(N(C(c1cnccc1)CCCC)C)c1cnc(nc1)CC
• Canonical SMILES: CCCCC(N(C(=O)c1cnc(nc1)CC)C)c1cccnc1
• InChI: InChI=1S/C18H24N4O/c1-4-6-9-16(14-8-7-10-19-11-14)22(3)18(23)15-12-20-17(5-2)21-13-15/h7-8,10-13,16H,4-6,9H2,1-3H3
• InChIKey: GDYCQHGQISVACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-methyl-N-[1-(3-pyridinyl)pentyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6196525
• LogD (pH = 7.4): 2.6878347
• Log P: 2.6887949
• 摩尔折射率: 91.4459 cm^3
• 极化性: 34.72064 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.43
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7