2-(2-amino-6-methylpyrimidin-4-yl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 780333
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C19H29N5O/c1-14-12-16(22-18(20)21-14)23-11-9-19(13-23)8-5-10-24(17(19)25)15-6-3-2-4-7-15/h12,15H,2-11,13H2,1H3,(H2,20,21,22)
• InChIKey: SKSDGCBNRPDISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-methylpyrimidin-4-yl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-amino-6-methylpyrimidin-4-yl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-amino-6-methylpyrimidin-4-yl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 17.021206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6438721
• LogD (pH = 7.4): 1.7837422
• Log P: 2.4846466
• 摩尔折射率: 100.3294 cm^3
• 极化性: 37.387737 Å^3
• 极化表面积: 75.35 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: 2.65
• LOG S: -3.97
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2