N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 531858
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCC=C(C)C)C(=O)NCC)c(nc(nc1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCC=C(C)C)NC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H31N5O2/c1-6-21-20(27)18-10-16(12-25(18)9-7-8-13(2)3)24-19(26)17-11-22-15(5)23-14(17)4/h8,11,16,18H,6-7,9-10,12H2,1-5H3,(H,21,27)(H,24,26)/t16-,18-/m0/s1
• InChIKey: OBETXWUFDHAGFU-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.685895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90393776
• LogD (pH = 7.4): 0.6122253
• Log P: 0.8418877
• 摩尔折射率: 107.6696 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.25
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7