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

• ChemBase编号: 830089
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(N(C)C)ccnc1CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nccc(n1)N(C)C
• InChI: InChI=1S/C17H21N3O2/c1-20(2)17-6-7-18-16(19-17)9-12-8-13-4-5-14(21-3)10-15(13)22-11-12/h4-7,10,12H,8-9,11H2,1-3H3
• InChIKey: KOHSROUKZRSPDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4634302
• LogD (pH = 7.4): 3.1102064
• Log P: 3.1306713
• 摩尔折射率: 87.0781 cm^3
• 极化性: 32.628143 Å^3
• 极化表面积: 47.48 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: 3.0
• LOG S: -3.94
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4