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

• ChemBase编号: 845358
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C18H30N6O/c1-4-19-17-20-12-15(13-21-17)16(25)24-9-5-8-23(3)18(14-24)6-10-22(2)11-7-18/h12-13H,4-11,14H2,1-3H3,(H,19,20,21)
• InChIKey: CXXXPZLXCNDLKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.320697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7429695
• LogD (pH = 7.4): -2.096631
• Log P: -0.28624585
• 摩尔折射率: 102.7387 cm^3
• 极化性: 38.05369 Å^3
• 极化表面积: 64.6 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: 0.21
• LOG S: -3.22
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3