4-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}-5-ethyl-6-methylpyrimidin-2-amine

• ChemBase编号: 579561
• 分子式: C18H32N6
• 平均质量: 332.48688
• 单一同位素质量: 332.26884505
• SMILES: c1(nc(nc(c1CC)C)N)N1CCC2(N(CCCN(C2)C)C)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC2(CC1)CN(C)CCCN2C)N
• InChI: InChI=1S/C18H32N6/c1-5-15-14(2)20-17(19)21-16(15)24-11-7-18(8-12-24)13-22(3)9-6-10-23(18)4/h5-13H2,1-4H3,(H2,19,20,21)
• InChIKey: YBPWNDBKHRRVJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}-5-ethyl-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}-5-ethyl-6-methylpyrimidin-2-amine
• 别名: 4-(7,11-dimethyl-3,7,11-triazaspiro[5.6]dodec-3-yl)-5-ethyl-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.743332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.1934476
• LogD (pH = 7.4): -1.5603755
• Log P: 1.5491112
• 摩尔折射率: 102.6007 cm^3
• 极化性: 38.03601 Å^3
• 极化表面积: 61.52 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: 1
• Log P: 2.27
• LOG S: -2.09
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 2