4-[4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-1-yl]-6-ethylpyrimidine

• ChemBase编号: 432101
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-2-17-12-19(22-14-21-17)23-7-9-24(10-8-23)20(25)16-11-15-5-3-4-6-18(15)26-13-16/h3-6,12,14,16H,2,7-11,13H2,1H3
• InChIKey: IHLMVORPBADGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-1-yl]-6-ethylpyrimidine
• IUPAC传统名: 4-[4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-1-yl]-6-ethylpyrimidine
• 别名: 4-[4-(3,4-dihydro-2H-chromen-3-ylcarbonyl)piperazin-1-yl]-6-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1092765
• LogD (pH = 7.4): 2.5501184
• Log P: 2.5601861
• 摩尔折射率: 100.8781 cm^3
• 极化性: 38.03452 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3