4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase编号: 687307
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCCN(C2(C1)CCN(CC2)C)C)C
• InChI: InChI=1S/C20H34N6O/c1-15(2)12-16-13-17(23-19(21)22-16)18(27)26-9-5-8-25(4)20(14-26)6-10-24(3)11-7-20/h13,15H,5-12,14H2,1-4H3,(H2,21,22,23)
• InChIKey: VAHWUDDHVWGPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC传统名: 4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine
• 别名: 4-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]-6-isobutylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.144005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4619174
• LogD (pH = 7.4): -0.8130486
• Log P: 1.0045862
• 摩尔折射率: 110.4927 cm^3
• 极化性: 41.66058 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.84
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3