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

• ChemBase编号: 454161
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(cc(ncn1)CC1Cc2c(OC1)cccc2)N(C)C
• Canonical SMILES: CN(c1ncnc(c1)CC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C16H19N3O/c1-19(2)16-9-14(17-11-18-16)8-12-7-13-5-3-4-6-15(13)20-10-12/h3-6,9,11-12H,7-8,10H2,1-2H3
• InChIKey: SXZAFHNQEFIPSB-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-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,N-dimethylpyrimidin-4-amine
• 别名: 6-(3,4-dihydro-2H-chromen-3-ylmethyl)-N,N-dimethylpyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.14
• LOG S: -3.85
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.465173
• LogD (pH = 7.4): 2.886917
• Log P: 2.896284
• 摩尔折射率: 80.582 cm^3
• 极化性: 30.109098 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
• 质子受体: 4
• 质子供体: 0