3-[(5-methyl-1H-imidazol-4-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 400763
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCNCC1)Cc1nc[nH]c1C
• Canonical SMILES: O=C1NC(C(=O)N1Cc1nc[nH]c1C)(C1CCNCC1)c1ccccn1
• InChI: InChI=1S/C18H22N6O2/c1-12-14(22-11-21-12)10-24-16(25)18(23-17(24)26,13-5-8-19-9-6-13)15-4-2-3-7-20-15/h2-4,7,11,13,19H,5-6,8-10H2,1H3,(H,21,22)(H,23,26)
• InChIKey: UZZAEKPVSDBHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methyl-1H-imidazol-4-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(5-methyl-1H-imidazol-4-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 3-[(5-methyl-1H-imidazol-4-yl)methyl]-5-piperidin-4-yl-5-pyridin-2-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.72099
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.162804
• LogD (pH = 7.4): -2.6917224
• Log P: -0.5210764
• 摩尔折射率: 94.9058 cm^3
• 极化性: 36.685947 Å^3
• 极化表面积: 103.01 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: 5
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.38
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4