4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 721347
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(cc(n1)C)CC1Cc2c(OC1)c(OC)ccc2)NC
• Canonical SMILES: CNc1nc(CC2COc3c(C2)cccc3OC)cc(n1)C
• InChI: InChI=1S/C17H21N3O2/c1-11-7-14(20-17(18-2)19-11)9-12-8-13-5-4-6-15(21-3)16(13)22-10-12/h4-7,12H,8-10H2,1-3H3,(H,18,19,20)
• InChIKey: RSPJKPFNUMMETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine
• 别名: 4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 摩尔折射率: 87.0344 cm^3
• 极化性: 32.55595 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
• Acid pKa: 16.943018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.202163
• LogD (pH = 7.4): 2.3173547
• Log P: 2.3190458

Provided by Chembridge

• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.0