2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 485943
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)Cc2c(nc(nc2C)N)C)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H30N6O/c1-4-5-9-26-12-8-22-19(26)16-6-10-25(11-7-16)18(27)13-17-14(2)23-20(21)24-15(17)3/h8,12,16H,4-7,9-11,13H2,1-3H3,(H2,21,23,24)
• InChIKey: QZGIVZCATKIRMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.272865 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40977535
• LogD (pH = 7.4): 1.2290585
• Log P: 1.2623656
• 摩尔折射率: 107.4369 cm^3

Provided by Chembridge

• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.32