2,4-dimethyl-N-[(3R,5S)-1-(3-methylbut-2-en-1-yl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 780784
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2c(nc(nc2)C)C)C1)CC=C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1cnc(nc1C)C)C
• InChI: InChI=1S/C20H31N5O2/c1-12(2)7-8-25-11-16(9-18(25)20(27)22-13(3)4)24-19(26)17-10-21-15(6)23-14(17)5/h7,10,13,16,18H,8-9,11H2,1-6H3,(H,22,27)(H,24,26)/t16-,18+/m1/s1
• InChIKey: DXCFAMGEFBJFQU-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.681716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15929161
• LogD (pH = 7.4): 0.91342044
• Log P: 0.97808266
• 摩尔折射率: 107.3334 cm^3
• 极化性: 40.616642 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: 0.93
• LOG S: -2.72
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6