7-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 514116
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C12(C(=O)NC(=O)C1)CN(c1c(c(ncn1)Oc1c(nccc1)C)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C18H19N5O3/c1-11-15(23-7-5-18(9-23)8-14(24)22-17(18)25)20-10-21-16(11)26-13-4-3-6-19-12(13)2/h3-4,6,10H,5,7-9H2,1-2H3,(H,22,24,25)
• InChIKey: INJQSUWJZOFGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8762934
• LogD (pH = 7.4): 1.1383816
• Log P: 1.1439028
• 摩尔折射率: 94.6332 cm^3
• 极化性: 35.41434 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.36
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 3