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

• ChemBase编号: 503679
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(nc2)C)C1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)c1cnc(nc1)C
• InChI: InChI=1S/C20H25N5O2/c1-3-21-20(27)18-9-17(13-25(18)12-15-7-5-4-6-8-15)24-19(26)16-10-22-14(2)23-11-16/h4-8,10-11,17-18H,3,9,12-13H2,1-2H3,(H,21,27)(H,24,26)/t17-,18-/m0/s1
• InChIKey: IZAALKNOJFXKGU-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.300755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4194222
• LogD (pH = 7.4): 0.6780783
• Log P: 0.74728024
• 摩尔折射率: 103.8175 cm^3
• 极化性: 39.477016 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.03
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6