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

• ChemBase编号: 862006
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1c(nccc1N)CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1nccc(n1)N
• InChI: InChI=1S/C15H17N3O2/c1-19-12-4-2-3-11-7-10(9-20-15(11)12)8-14-17-6-5-13(16)18-14/h2-6,10H,7-9H2,1H3,(H2,16,17,18)
• InChIKey: OQXDILAUVLTIBW-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]pyrimidin-4-amine
• IUPAC传统名: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-amine
• 别名: 2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3507643
• LogD (pH = 7.4): 2.1174307
• Log P: 2.1475542
• 摩尔折射率: 77.3499 cm^3
• 极化性: 28.951942 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: 2.1
• LOG S: -2.97
• 极化表面积: 70.26 Å^2
• 可自由旋转的化学键: 3