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

• ChemBase编号: 521743
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(nc(cc1NC)C)CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nc(C)cc(n1)NC
• InChI: InChI=1S/C17H21N3O2/c1-11-6-16(18-2)20-17(19-11)8-12-7-13-4-5-14(21-3)9-15(13)22-10-12/h4-6,9,12H,7-8,10H2,1-3H3,(H,18,19,20)
• InChIKey: GLPXHAYUMJYHML-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,6-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,6-dimethylpyrimidin-4-amine
• 别名: 2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3334305
• LogD (pH = 7.4): 2.5731485
• Log P: 2.6856077
• 摩尔折射率: 87.4348 cm^3
• 极化性: 32.551094 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: 3.43
• LOG S: -4.31
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4