4-methyl-5-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}pyrimidin-2-amine

• ChemBase编号: 612649
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(C(=O)N2CCC3(CC2)CCN(CCC3)C)c(nc(nc1)N)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C17H27N5O/c1-13-14(12-19-16(18)20-13)15(23)22-10-6-17(7-11-22)4-3-8-21(2)9-5-17/h12H,3-11H2,1-2H3,(H2,18,19,20)
• InChIKey: LYUXBFBZDAXOLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.993878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0185773
• LogD (pH = 7.4): -2.213568
• Log P: 0.45406282
• 摩尔折射率: 93.1236 cm^3
• 极化性: 34.60979 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.01
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 1