8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 362903
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(nc(cc(n1)C)NC)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C14H21N5O/c1-10-7-11(15-2)18-13(17-10)19-5-3-14(4-6-19)8-12(20)16-9-14/h7H,3-6,8-9H2,1-2H3,(H,16,20)(H,15,17,18)
• InChIKey: WKGAQEFZDHDLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.05638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5310369
• LogD (pH = 7.4): -0.27867877
• Log P: 0.25146976
• 摩尔折射率: 79.8601 cm^3
• 极化性: 28.923685 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.76
• LOG S: -1.86
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2