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

• ChemBase编号: 395305
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1cc(ncn1)N
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ncnc(c1)N
• InChI: InChI=1S/C15H17N3O2/c1-19-13-3-2-11-4-10(8-20-14(11)7-13)5-12-6-15(16)18-9-17-12/h2-3,6-7,9-10H,4-5,8H2,1H3,(H2,16,17,18)
• InChIKey: YNQLRAJPTGKEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-amine
• 别名: 6-[(7-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): 1.2563728
• LogD (pH = 7.4): 1.7877434
• Log P: 1.8016431
• 摩尔折射率: 77.317 cm^3
• 极化性: 28.9483 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: 2.11
• LOG S: -2.98
• 极化表面积: 70.26 Å^2
• 可自由旋转的化学键: 3