N-ethyl-N-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase编号: 653755
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N(CC)C)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C18H24N6O/c1-3-22(2)16-7-6-15(14-21-16)17(25)23-10-5-11-24(13-12-23)18-19-8-4-9-20-18/h4,6-9,14H,3,5,10-13H2,1-2H3
• InChIKey: SDMNICIILJSOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-ethyl-N-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: N-ethyl-N-methyl-5-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5698957
• LogD (pH = 7.4): 1.6649886
• Log P: 1.6663504
• 摩尔折射率: 100.2879 cm^3
• 极化性: 36.35954 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -3.79
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3