(2S,4S)-4-amino-N,N-diethyl-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 843364
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)Cc1cnc(nc1)c1occc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cnc(nc1)c1ccco1)N)CC
• InChI: InChI=1S/C18H25N5O2/c1-3-22(4-2)18(24)15-8-14(19)12-23(15)11-13-9-20-17(21-10-13)16-6-5-7-25-16/h5-7,9-10,14-15H,3-4,8,11-12,19H2,1-2H3/t14-,15-/m0/s1
• InChIKey: DQXHDEUZMRWODE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-{[2-(2-furyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5838075
• LogD (pH = 7.4): -1.326642
• Log P: 0.6246106
• 摩尔折射率: 106.5261 cm^3
• 极化性: 37.639988 Å^3
• 极化表面积: 88.49 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: 1
• Log P: 1.05
• LOG S: -2.6
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6