2-tert-butyl-4-hydroxy-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 460612
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cnc(nc1O)C(C)(C)C)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O3/c1-20(2,3)19-22-10-15(17(27)24-19)18(28)25(11-13-6-4-5-9-21-13)12-14-7-8-16(26)23-14/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H,23,26)(H,22,24,27)/t14-/m0/s1
• InChIKey: JMQARGWPXXADJE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.873516
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5295608
• LogD (pH = 7.4): 2.5469694
• Log P: 2.5473418
• 摩尔折射率: 104.1079 cm^3
• 极化性: 39.535355 Å^3
• 极化表面积: 108.31 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: -1.55
• LOG S: -0.68
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 6