N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 467558
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(NC(c1cnccc1)CC(C)(C)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C18H25N5O/c1-5-20-17-21-11-14(12-22-17)16(24)23-15(9-18(2,3)4)13-7-6-8-19-10-13/h6-8,10-12,15H,5,9H2,1-4H3,(H,23,24)(H,20,21,22)
• InChIKey: GRMPWUKIAZENDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[3,3-dimethyl-1-(3-pyridinyl)butyl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.730449
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.041081
• LogD (pH = 7.4): 2.1089997
• Log P: 2.109957
• 摩尔折射率: 96.609 cm^3
• 极化性: 35.938335 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 2.09
• LOG S: -2.07
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7