N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 695402
• 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)c2nc(nc(c2)C)C)C1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccoc1)NC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C19H25N5O3/c1-4-20-19(26)17-8-15(10-24(17)9-14-5-6-27-11-14)23-18(25)16-7-12(2)21-13(3)22-16/h5-7,11,15,17H,4,8-10H2,1-3H3,(H,20,26)(H,23,25)/t15-,17-/m0/s1
• InChIKey: BCMGSIODIRDMHE-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-furylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.011561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13098514
• LogD (pH = 7.4): 0.4967375
• Log P: 0.51508975
• 摩尔折射率: 100.5504 cm^3
• 极化性: 38.149384 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: 0.02
• LOG S: -3.23
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6