N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 522188
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(Cc3cscc3)C2)C(=O)NCC)c(=O)[nH]cnc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cscc1)NC(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C17H21N5O3S/c1-2-19-17(25)14-5-12(8-22(14)7-11-3-4-26-9-11)21-16(24)13-6-18-10-20-15(13)23/h3-4,6,9-10,12,14H,2,5,7-8H2,1H3,(H,19,25)(H,21,24)(H,18,20,23)/t12-,14+/m1/s1
• InChIKey: MWMYJLRSLIVIHU-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(3-thienylmethyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.155763
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7994676
• LogD (pH = 7.4): -0.69677335
• Log P: -0.61856365
• 摩尔折射率: 97.2539 cm^3
• 极化性: 37.18405 Å^3
• 极化表面积: 102.9 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: 3
• Log P: -1.97
• LOG S: -1.56
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6