4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 408232
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(nc(cc(n1)C)CC1Cc2c(OC1)cc(cc2)OC)N
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cc(C)nc(n1)N
• InChI: InChI=1S/C16H19N3O2/c1-10-5-13(19-16(17)18-10)7-11-6-12-3-4-14(20-2)8-15(12)21-9-11/h3-5,8,11H,6-7,9H2,1-2H3,(H2,17,18,19)
• InChIKey: TXDRMNWAYQUMHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-methylpyrimidin-2-amine
• 别名: 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.968245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8570515
• LogD (pH = 7.4): 2.0148954
• Log P: 2.0173419
• 摩尔折射率: 81.541 cm^3
• 极化性: 30.714403 Å^3
• 极化表面积: 70.26 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.5
• 极化表面积: 70.26 Å^2
• 可自由旋转的化学键: 3