4-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 531145
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1c(nc(cc1N1CCN(C(=O)C2CC2)CCC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C17H27N5O/c1-4-14-12-15(19-17(18-14)20(2)3)21-8-5-9-22(11-10-21)16(23)13-6-7-13/h12-13H,4-11H2,1-3H3
• InChIKey: ZIRNVAWUOPBTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine
• 别名: 4-[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]-6-ethyl-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5957885
• LogD (pH = 7.4): 1.9152695
• Log P: 2.2847426
• 摩尔折射率: 93.6433 cm^3
• 极化性: 34.433346 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4