2-methyl-6-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}pyrimidin-4-amine

• ChemBase编号: 410560
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: c1(nc(nc(c1)N)C)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)c1cc(N)nc(n1)C
• InChI: InChI=1S/C16H27N5/c1-13-18-14(17)12-15(19-13)21-10-6-16(7-11-21)4-3-8-20(2)9-5-16/h12H,3-11H2,1-2H3,(H2,17,18,19)
• InChIKey: JRJFBQYLNCOSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}pyrimidin-4-amine
• 别名: 2-methyl-6-(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5337138
• LogD (pH = 7.4): -1.2827973
• Log P: 2.3523843
• 摩尔折射率: 89.3943 cm^3
• 极化性: 32.89995 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.06
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 1