5-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 363313
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(c2cnc(nc2)N(C)C)ncc1)C(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: CN(c1ncc(cn1)c1nccn1C(c1ccc2c(c1)OCCCO2)C)C
• InChI: InChI=1S/C20H23N5O2/c1-14(15-5-6-17-18(11-15)27-10-4-9-26-17)25-8-7-21-19(25)16-12-22-20(23-13-16)24(2)3/h5-8,11-14H,4,9-10H2,1-3H3
• InChIKey: IKVHNBXNPQYBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2848644
• LogD (pH = 7.4): 2.6713784
• Log P: 2.680682
• 摩尔折射率: 114.9042 cm^3
• 极化性: 39.788433 Å^3
• 极化表面积: 65.3 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: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.49
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4