9-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 820292
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c1(nc(ncc1CC)C)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)CN(C)CCN2C)C
• InChI: InChI=1S/C17H29N5/c1-5-15-12-18-14(2)19-16(15)22-8-6-17(7-9-22)13-20(3)10-11-21(17)4/h12H,5-11,13H2,1-4H3
• InChIKey: JYBZONYSWZTDIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3406188
• LogD (pH = 7.4): -0.012771532
• Log P: 1.9702096
• 摩尔折射率: 93.1218 cm^3
• 极化性: 35.05924 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.42
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2