1-(2-{[1-(cyclohex-1-en-1-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 393100
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(c(nc(nc1)NC(C1=CCCCC1)C)C)C(=O)C
• Canonical SMILES: CC(C1=CCCCC1)Nc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C15H21N3O/c1-10(13-7-5-4-6-8-13)17-15-16-9-14(12(3)19)11(2)18-15/h7,9-10H,4-6,8H2,1-3H3,(H,16,17,18)
• InChIKey: FDLBZMGSAJTGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-(cyclohex-1-en-1-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[1-(cyclohex-1-en-1-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-{2-[(1-cyclohex-1-en-1-ylethyl)amino]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 13.909387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.091777
• LogD (pH = 7.4): 2.0935273
• Log P: 2.0935497
• 摩尔折射率: 78.7932 cm^3
• 极化性: 28.941141 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.29
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4