4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(cyclohexylmethyl)pyrrolidin-2-one

• ChemBase编号: 790140
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(C(=O)CC(Nc2nc(nc(c2)C)N)C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C16H25N5O/c1-11-7-14(20-16(17)18-11)19-13-8-15(22)21(10-13)9-12-5-3-2-4-6-12/h7,12-13H,2-6,8-10H2,1H3,(H3,17,18,19,20)
• InChIKey: JEKGEOZRILTXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(cyclohexylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(cyclohexylmethyl)pyrrolidin-2-one
• 别名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(cyclohexylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.03724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40022704
• LogD (pH = 7.4): 0.69061154
• Log P: 1.4561323
• 摩尔折射率: 88.3133 cm^3
• 极化性: 32.5971 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.62
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4