4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-6-(propan-2-yl)pyrimidine

• ChemBase编号: 849665
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1c(cc(nc1C)CC1Cc2c(OC1)c(OC)ccc2)C(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C19H24N2O2/c1-12(2)17-10-16(20-13(3)21-17)9-14-8-15-6-5-7-18(22-4)19(15)23-11-14/h5-7,10,12,14H,8-9,11H2,1-4H3
• InChIKey: MFJGNIGUEVYMDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-isopropyl-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpyrimidine
• 别名: 4-isopropyl-6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8796067
• LogD (pH = 7.4): 3.88886
• Log P: 3.8889792
• 摩尔折射率: 90.7204 cm^3
• 极化性: 35.02066 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.61
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 4