4-methyl-6-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyrimidin-2-amine

• ChemBase编号: 518746
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N2CCC3(Oc4c(C=C3)cccc4)CCC2)nc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C20H22N4O2/c1-14-13-16(23-19(21)22-14)18(25)24-11-4-8-20(10-12-24)9-7-15-5-2-3-6-17(15)26-20/h2-3,5-7,9,13H,4,8,10-12H2,1H3,(H2,21,22,23)
• InChIKey: GZMVHVSVZCQUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyrimidin-2-amine
• 别名: 4-methyl-6-(1H-spiro[azepane-4,2'-chromen]-1-ylcarbonyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.177734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1682813
• LogD (pH = 7.4): 2.1692812
• Log P: 2.169294
• 摩尔折射率: 101.8516 cm^3
• 极化性: 37.66306 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.41
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 1