2-(ethylamino)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 563893
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C(=O)(N(CC1(N2CCCCC2)CCCCC1)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C20H33N5O/c1-3-21-19-22-14-17(15-23-19)18(26)24(2)16-20(10-6-4-7-11-20)25-12-8-5-9-13-25/h14-15H,3-13,16H2,1-2H3,(H,21,22,23)
• InChIKey: RZVDOJCUBJMPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.32367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9235062
• LogD (pH = 7.4): 0.40054283
• Log P: 2.44815
• 摩尔折射率: 107.5474 cm^3
• 极化性: 40.206387 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.6
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6