(2S,4S)-4-amino-N-ethyl-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 745707
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(N2[C@H](C(=O)NCC)C[C@@H](C2)N)cc(nc1N1CCOCC1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1c1cc(CC)nc(n1)N1CCOCC1)N
• InChI: InChI=1S/C17H28N6O2/c1-3-13-10-15(21-17(20-13)22-5-7-25-8-6-22)23-11-12(18)9-14(23)16(24)19-4-2/h10,12,14H,3-9,11,18H2,1-2H3,(H,19,24)/t12-,14-/m0/s1
• InChIKey: HDUUHDDZFZVSLA-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.23663
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8052938
• LogD (pH = 7.4): -1.6335015
• Log P: 0.7671713
• 摩尔折射率: 97.9457 cm^3
• 极化性: 36.674877 Å^3
• 极化表面积: 96.61 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: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.97
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5