2,6-dimethyl-5-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 708751
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H25N5O2/c1-12-5-4-6-17-19(12)25-20(24-17)15-7-9-26(10-8-15)18(27)11-16-13(2)22-14(3)23-21(16)28/h4-6,15H,7-11H2,1-3H3,(H,24,25)(H,22,23,28)
• InChIKey: MKZLFULBVQVKQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.216907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6901878
• LogD (pH = 7.4): 1.0326867
• Log P: 1.0457221
• 摩尔折射率: 107.5965 cm^3
• 极化性: 41.79072 Å^3
• 极化表面积: 90.45 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: 2.15
• LOG S: -3.8
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3