5-{1-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]ethyl}-N-cyclohexyl-N,4-dimethylpyrimidin-2-amine

• ChemBase编号: 763804
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc(c(cn1)C(NCc1cc2c(non2)cc1)C)C)N(C1CCCCC1)C
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C21H28N6O/c1-14(22-12-16-9-10-19-20(11-16)26-28-25-19)18-13-23-21(24-15(18)2)27(3)17-7-5-4-6-8-17/h9-11,13-14,17,22H,4-8,12H2,1-3H3
• InChIKey: KKDDXOLKNCHUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]ethyl}-N-cyclohexyl-N,4-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{1-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]ethyl}-N-cyclohexyl-N,4-dimethylpyrimidin-2-amine
• 别名: 5-{1-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]ethyl}-N-cyclohexyl-N,4-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0627382
• LogD (pH = 7.4): 2.756468
• Log P: 3.8166256
• 摩尔折射率: 111.0588 cm^3
• 极化性: 42.886467 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.71
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6