2,2,3,3-tetramethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 724822
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C1(C(C1C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C20H26N4O/c1-12-15(11-22-17(23-12)14-7-9-21-10-8-14)13(2)24-18(25)16-19(3,4)20(16,5)6/h7-11,13,16H,1-6H3,(H,24,25)
• InChIKey: VRHNCPMRPMUXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3-tetramethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 2,2,3,3-tetramethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclopropane-1-carboxamide
• 别名: 2,2,3,3-tetramethyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.223258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8356862
• LogD (pH = 7.4): 2.8383796
• Log P: 2.8384142
• 摩尔折射率: 108.3506 cm^3
• 极化性: 38.578144 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.08
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4