1-methyl-9-(2-methyl-5-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 861457
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc(ncc1CCC)C)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC2(CC1)N(C)CCNC2=O)C
• InChI: InChI=1S/C17H27N5O/c1-4-5-14-12-19-13(2)20-15(14)22-9-6-17(7-10-22)16(23)18-8-11-21(17)3/h12H,4-11H2,1-3H3,(H,18,23)
• InChIKey: MKARYNUQHMHZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(2-methyl-5-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(2-methyl-5-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-(2-methyl-5-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.87697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3000771
• LogD (pH = 7.4): 1.4725311
• Log P: 1.5854375
• 摩尔折射率: 92.6574 cm^3
• 极化性: 34.74157 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.1
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3