4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-ethyl-2-methylpyrimidine

• ChemBase编号: 527340
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: n1c(c(cnc1C)CC)CC1Cc2c(OC1)cccc2
• Canonical SMILES: CCc1cnc(nc1CC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C17H20N2O/c1-3-14-10-18-12(2)19-16(14)9-13-8-15-6-4-5-7-17(15)20-11-13/h4-7,10,13H,3,8-9,11H2,1-2H3
• InChIKey: KVJGAEXOIFTMFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6171527
• LogD (pH = 7.4): 3.61873
• Log P: 3.61875
• 摩尔折射率: 80.1065 cm^3
• 极化性: 30.667595 Å^3
• 极化表面积: 35.01 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: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.15
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 3