N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(ethylamino)-N-propylpyrimidine-5-carboxamide

• ChemBase编号: 404919
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(c1cnc(nc1)NCC)N(CCC1=CCCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1)NCC)CCC1=CCCCC1
• InChI: InChI=1S/C18H28N4O/c1-3-11-22(12-10-15-8-6-5-7-9-15)17(23)16-13-20-18(19-4-2)21-14-16/h8,13-14H,3-7,9-12H2,1-2H3,(H,19,20,21)
• InChIKey: DKPYDGQTNGXSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(ethylamino)-N-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(ethylamino)-N-propylpyrimidine-5-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-(ethylamino)-N-propyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.321921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8106618
• LogD (pH = 7.4): 2.8107479
• Log P: 2.810749
• 摩尔折射率: 97.0281 cm^3
• 极化性: 35.48273 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.03
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8