4-ethyl-5-methyl-6-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}pyrimidin-2-amine

• ChemBase编号: 848883
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCCC2(CC1)CCN(CC2)C
• InChI: InChI=1S/C18H31N5/c1-4-15-14(2)16(21-17(19)20-15)23-10-5-6-18(9-13-23)7-11-22(3)12-8-18/h4-13H2,1-3H3,(H2,19,20,21)
• InChIKey: POXWJYHKYSZXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-6-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-6-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.783285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1109366
• LogD (pH = 7.4): 0.100112595
• Log P: 3.072529
• 摩尔折射率: 98.662 cm^3
• 极化性: 36.51001 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.88
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2