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

• ChemBase编号: 615983
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: c1(nc(nc(c1C)C)C)CC1Cc2c(OC1)cccc2
• Canonical SMILES: Cc1nc(CC2COc3c(C2)cccc3)c(c(n1)C)C
• InChI: InChI=1S/C17H20N2O/c1-11-12(2)18-13(3)19-16(11)9-14-8-15-6-4-5-7-17(15)20-10-14/h4-7,14H,8-10H2,1-3H3
• InChIKey: GNNGSGOLFZZGPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3890662
• LogD (pH = 7.4): 3.3991091
• Log P: 3.3992388
• 摩尔折射率: 80.097 cm^3
• 极化性: 30.588968 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: 3.43
• LOG S: -4.09
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 2