2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 426574
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)Cc2c(nc(nc2C)N)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H26N6O/c1-12-5-4-6-17-19(12)26-20(25-17)15-7-9-27(10-8-15)18(28)11-16-13(2)23-21(22)24-14(16)3/h4-6,15H,7-11H2,1-3H3,(H,25,26)(H2,22,23,24)
• InChIKey: FKXIXMXKCDLFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.265115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1063366
• LogD (pH = 7.4): 1.6230695
• Log P: 1.6329402
• 摩尔折射率: 109.6635 cm^3
• 极化性: 42.246506 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.81
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3