N-ethyl-5-[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 526745
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n1c(onc1c1ccncc1)[C@H]1N(C(=O)c2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC[C@H]1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H19N7O2/c1-2-20-18-21-10-13(11-22-18)17(26)25-9-3-4-14(25)16-23-15(24-27-16)12-5-7-19-8-6-12/h5-8,10-11,14H,2-4,9H2,1H3,(H,20,21,22)/t14-/m0/s1
• InChIKey: JVGPKHMWKAUXMD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-({(2S)-2-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.312285
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.165262
• LogD (pH = 7.4): 1.1658874
• Log P: 1.1658953
• 摩尔折射率: 111.5787 cm^3
• 极化性: 36.966805 Å^3
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.99
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 5