N-[(3R,5S)-1-[(2E)-but-2-en-1-yl]-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 649450
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C/C=C/C)C(=O)NC(C)C)c(nc(nc1)C)C
• Canonical SMILES: C/C=C/CN1C[C@@H](C[C@H]1C(=O)NC(C)C)NC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C19H29N5O2/c1-6-7-8-24-11-15(9-17(24)19(26)21-12(2)3)23-18(25)16-10-20-14(5)22-13(16)4/h6-7,10,12,15,17H,8-9,11H2,1-5H3,(H,21,26)(H,23,25)/b7-6+/t15-,17+/m1/s1
• InChIKey: UOYLKBHWKQMSJZ-TYGQBZDHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-[(2E)-but-2-en-1-yl]-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-[(2E)-but-2-en-1-yl]-5-(isopropylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-{(3R,5S)-1-[(2E)-but-2-en-1-yl]-5-[(isopropylamino)carbonyl]pyrrolidin-3-yl}-2,4-dimethylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.679259
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20993465
• LogD (pH = 7.4): 0.70175725
• Log P: 0.7433951
• 摩尔折射率: 103.0514 cm^3
• 极化性: 38.77818 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: 0.38
• LOG S: -2.15
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6