(2S,4S)-N-ethyl-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 857125
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)Nc1nc(nc(c1)CC)C)Cc1ncccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccn1)Nc1cc(CC)nc(n1)C
• InChI: InChI=1S/C20H28N6O/c1-4-15-11-19(24-14(3)23-15)25-17-10-18(20(27)21-5-2)26(13-17)12-16-8-6-7-9-22-16/h6-9,11,17-18H,4-5,10,12-13H2,1-3H3,(H,21,27)(H,23,24,25)/t17-,18-/m0/s1
• InChIKey: MPZPOGWIBPOJLN-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-(pyridin-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.991157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30500373
• LogD (pH = 7.4): 1.5510994
• Log P: 1.6920497
• 摩尔折射率: 106.889 cm^3
• 极化性: 40.476574 Å^3
• 极化表面积: 83.04 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: 0.83
• LOG S: -1.29
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7