2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 700811
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: C(=O)(N1C(CCc2n(ccn2)C)CCCC1)Cc1c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H28N6O/c1-13-16(14(2)23-19(20)22-13)12-18(26)25-10-5-4-6-15(25)7-8-17-21-9-11-24(17)3/h9,11,15H,4-8,10,12H2,1-3H3,(H2,20,22,23)
• InChIKey: UHNPTDKPIMXVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4,6-dimethyl-5-(2-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12546276
• LogD (pH = 7.4): 0.73796654
• Log P: 0.77914643
• 摩尔折射率: 102.5326 cm^3
• 极化性: 38.434723 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.51
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5