2-methyl-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrimidin-4-ol

• ChemBase编号: 456623
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C19H19N3O2/c1-13-20-12-15(17(23)21-13)18(24)22-10-8-19(9-11-22)7-6-14-4-2-3-5-16(14)19/h2-7,12H,8-11H2,1H3,(H,20,21,23)
• InChIKey: QLMLVRSRQQYEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrimidin-4-ol
• 别名: 2-methyl-5-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.940665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3183966
• LogD (pH = 7.4): 3.3182805
• Log P: 3.318402
• 摩尔折射率: 94.1292 cm^3
• 极化性: 34.60481 Å^3
• 极化表面积: 66.32 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: 1.58
• LOG S: -2.89
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 1