7-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-methyl-2,7-diazaspiro[4.5]decane

• ChemBase编号: 627178
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c12c(N3CC4(CN(CC4)C)CCC3)ncnc1nc(cc2C)C
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H25N5/c1-13-9-14(2)21-16-15(13)17(20-12-19-16)23-7-4-5-18(11-23)6-8-22(3)10-18/h9,12H,4-8,10-11H2,1-3H3
• InChIKey: WDFZORVIFVLNMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-methyl-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-methyl-2,7-diazaspiro[4.5]decane
• 别名: 5,7-dimethyl-4-(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.845513
• LogD (pH = 7.4): 0.6792118
• Log P: 2.42747
• 摩尔折射率: 95.3728 cm^3
• 极化性: 35.79913 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 1.75
• LOG S: -1.96
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 1