4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5,6-dimethylpyrimidine

• ChemBase编号: 781314
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: c1(c(c(ncn1)C)C)CC1Cc2c(OC1)cccc2
• Canonical SMILES: Cc1ncnc(c1C)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O/c1-11-12(2)17-10-18-15(11)8-13-7-14-5-3-4-6-16(14)19-9-13/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: DJYOMLDAIKLWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5,6-dimethylpyrimidine
• IUPAC传统名: 4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5,6-dimethylpyrimidine
• 别名: 4-(3,4-dihydro-2H-chromen-3-ylmethyl)-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8374307
• LogD (pH = 7.4): 2.8385599
• Log P: 2.8385744
• 摩尔折射率: 75.4726 cm^3
• 极化性: 28.823118 Å^3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.75
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 2