1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 451167
• 分子式: C14H18ClN5O2
• 平均质量: 323.77802
• 单一同位素质量: 323.11490252
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cn2c(n1)ncc(c2)Cl)C
• InChI: InChI=1S/C14H18ClN5O2/c1-18(2)8-14(22)3-4-19(9-14)12(21)11-7-20-6-10(15)5-16-13(20)17-11/h5-7,22H,3-4,8-9H2,1-2H3
• InChIKey: BXWUBHBOYJCGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.9826355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9003265
• LogD (pH = 7.4): -2.3024085
• Log P: -0.7043046
• 摩尔折射率: 84.8618 cm^3
• 极化性: 31.540318 Å^3
• 极化表面积: 73.97 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: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -1.97
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 3