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

• ChemBase编号: 760595
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(nc2)C)C1)Cc1nccs1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)c1cnc(nc1)C
• InChI: InChI=1S/C17H22N6O2S/c1-3-18-17(25)14-6-13(9-23(14)10-15-19-4-5-26-15)22-16(24)12-7-20-11(2)21-8-12/h4-5,7-8,13-14H,3,6,9-10H2,1-2H3,(H,18,25)(H,22,24)/t13-,14-/m0/s1
• InChIKey: HEJUDIXYZLTLBQ-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.277739
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6152972
• LogD (pH = 7.4): -0.503783
• Log P: -0.50215834
• 摩尔折射率: 98.3529 cm^3
• 极化性: 37.328773 Å^3
• 极化表面积: 100.11 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: 6
• 质子供体: 2
• Log P: -0.28
• LOG S: -3.0
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6