3-[(dimethylamino)methyl]-1-(4-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 422329
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)c(nc[nH]1)C
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C12H20N4O2/c1-9-10(14-8-13-9)11(17)16-5-4-12(18,7-16)6-15(2)3/h8,18H,4-7H2,1-3H3,(H,13,14)
• InChIKey: KVEHRJWFDFXSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(4-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(5-methyl-3H-imidazole-4-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 10.924456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9222994
• LogD (pH = 7.4): -3.195555
• Log P: -1.6802136
• 摩尔折射率: 69.1212 cm^3
• 极化性: 26.091398 Å^3
• 极化表面积: 72.46 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: -1.59
• LOG S: -0.99
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3