N-(cyclohex-1-en-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 754558
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(C(=O)NCC2=CCCCC2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C14H20N4O/c1-2-15-14-17-9-12(10-18-14)13(19)16-8-11-6-4-3-5-7-11/h6,9-10H,2-5,7-8H2,1H3,(H,16,19)(H,15,17,18)
• InChIKey: GCENXUMWDRQDKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.720422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4189918
• LogD (pH = 7.4): 1.4190801
• Log P: 1.4190814
• 摩尔折射率: 78.1038 cm^3
• 极化性: 28.121925 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.69
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5