N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 828669
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(nc2)C)C1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)c1cnc(nc1)C
• InChI: InChI=1S/C19H25N5O3/c1-4-20-19(26)17-7-15(10-24(17)11-16-6-5-12(2)27-16)23-18(25)14-8-21-13(3)22-9-14/h5-6,8-9,15,17H,4,7,10-11H2,1-3H3,(H,20,26)(H,23,25)/t15-,17-/m0/s1
• InChIKey: MSUHFYJBZMHDIZ-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(5-methyl-2-furyl)methyl]pyrrolidin-3-yl}-2-methylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.287797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81319
• LogD (pH = 7.4): -0.0667453
• Log P: -0.04059874
• 摩尔折射率: 101.3581 cm^3
• 极化性: 38.14817 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.73
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6