6-(aminomethyl)-2-[4-({[2-(cyclohex-1-en-1-yl)ethyl](ethyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 743269
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1([nH]c(=O)cc(n1)CN)c1ccc(CN(CCC2=CCCCC2)CC)cc1
• Canonical SMILES: CCN(Cc1ccc(cc1)c1nc(CN)cc(=O)[nH]1)CCC1=CCCCC1
• InChI: InChI=1S/C22H30N4O/c1-2-26(13-12-17-6-4-3-5-7-17)16-18-8-10-19(11-9-18)22-24-20(15-23)14-21(27)25-22/h6,8-11,14H,2-5,7,12-13,15-16,23H2,1H3,(H,24,25,27)
• InChIKey: CFUTYUFSRMBKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-[4-({[2-(cyclohex-1-en-1-yl)ethyl](ethyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(aminomethyl)-2-[4-({[2-(cyclohex-1-en-1-yl)ethyl](ethyl)amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(aminomethyl)-2-(4-{[(2-cyclohex-1-en-1-ylethyl)(ethyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.041316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3854988
• LogD (pH = 7.4): -0.53721607
• Log P: 1.9551047
• 摩尔折射率: 113.6048 cm^3
• 极化性: 42.844864 Å^3
• 极化表面积: 70.72 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.28
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 8