(2S,4S)-N-ethyl-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 719595
• 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(c(cn1)C)CC)Cc1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccncc1)Nc1ncc(c(n1)CC)C
• InChI: InChI=1S/C20H28N6O/c1-4-17-14(3)11-23-20(25-17)24-16-10-18(19(27)22-5-2)26(13-16)12-15-6-8-21-9-7-15/h6-9,11,16,18H,4-5,10,12-13H2,1-3H3,(H,22,27)(H,23,24,25)/t16-,18-/m0/s1
• InChIKey: PMQFLMGFOKJDBH-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-(pyridin-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.750785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17051771
• LogD (pH = 7.4): 1.3910078
• Log P: 1.4837551
• 摩尔折射率: 107.4605 cm^3
• 极化性: 40.47922 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: 1.09
• LOG S: -1.52
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7