(2R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 4570
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: c1c2OCOc2ccc1CCNC(=O)[C@H]1CCCN1c1nc(nc(c1)C)n1ccnc1
• Canonical SMILES: O=C([C@H]1CCCN1c1cc(C)nc(n1)n1cncc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1
• InChIKey: LBCGUKCXRVUULK-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(imidazol-1-yl)-6-methylpyrimidin-4-yl]pyrrolidine-2-carboxamide
• 别名: N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE

登记号

• PubChem SID: 160968002; 99443387
• PubChem CID: 16115747

理论计算性质

JChem

• Acid pKa: 14.843693
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3838793
• LogD (pH = 7.4): 2.0718567
• Log P: 2.0983
• 摩尔折射率: 125.1746 cm^3
• 极化性: 43.323605 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.24
• LOG S: -3.12
• 溶解度: 3.21e-01 g/l

详细说明

DrugBank - DB06916

Drug information: experimental