6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 512351
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: n1c(N(C)C)cncc1CC1Cc2c(OC1)cccc2
• Canonical SMILES: CN(c1cncc(n1)CC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C16H19N3O/c1-19(2)16-10-17-9-14(18-16)8-12-7-13-5-3-4-6-15(13)20-11-12/h3-6,9-10,12H,7-8,11H2,1-2H3
• InChIKey: QVZIQKPKMBHQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,N-dimethylpyrazin-2-amine
• 别名: 6-(3,4-dihydro-2H-chromen-3-ylmethyl)-N,N-dimethylpyrazin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3840425
• LogD (pH = 7.4): 2.3844445
• Log P: 2.3844497
• 摩尔折射率: 79.6039 cm^3
• 极化性: 30.111868 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.19
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3