5-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl}-4-methylpyrimidin-2-amine

• ChemBase编号: 666082
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c1(C(=O)N2CCC3(N(CCCN(C3)C)C)CC2)c(nc(nc1)N)C
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)C(=O)c1cnc(nc1C)N)C
• InChI: InChI=1S/C17H28N6O/c1-13-14(11-19-16(18)20-13)15(24)23-9-5-17(6-10-23)12-21(2)7-4-8-22(17)3/h11H,4-10,12H2,1-3H3,(H2,18,19,20)
• InChIKey: OQDAXXBTWJCEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl}-4-methylpyrimidin-2-amine
• IUPAC传统名: 5-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl}-4-methylpyrimidin-2-amine
• 别名: 5-[(7,11-dimethyl-3,7,11-triazaspiro[5.6]dodec-3-yl)carbonyl]-4-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.9938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7638392
• LogD (pH = 7.4): -3.3454792
• Log P: -0.81338775
• 摩尔折射率: 97.0882 cm^3
• 极化性: 36.13831 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.78
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 1