2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyrimidin-4-amine

• ChemBase编号: 840086
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(nccc1NC)CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CNc1ccnc(n1)CC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C16H19N3O2/c1-17-14-6-7-18-15(19-14)9-11-8-12-4-3-5-13(20-2)16(12)21-10-11/h3-7,11H,8-10H2,1-2H3,(H,17,18,19)
• InChIKey: HDODFNPDDLRADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyrimidin-4-amine
• 别名: 2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7525964
• LogD (pH = 7.4): 2.4600308
• Log P: 2.4848797
• 摩尔折射率: 82.8433 cm^3
• 极化性: 30.790731 Å^3
• 极化表面积: 56.27 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: 1
• Log P: 2.99
• LOG S: -3.83
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4