(2S,4S)-4-amino-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 708337
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(CC(C)C)nc(n1)N)N
• InChI: InChI=1S/C16H26N6O2/c1-4-19-14(23)13-6-10(17)8-22(13)15(24)12-7-11(5-9(2)3)20-16(18)21-12/h7,9-10,13H,4-6,8,17H2,1-3H3,(H,19,23)(H2,18,20,21)/t10-,13-/m0/s1
• InChIKey: YUNWIFBDQJOZJH-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2-amino-6-isobutylpyrimidin-4-yl)carbonyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8057165
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1785505
• LogD (pH = 7.4): -1.9759272
• Log P: -0.23836888
• 摩尔折射率: 92.0503 cm^3
• 极化性: 34.744812 Å^3
• 极化表面积: 127.23 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: 3
• Log P: -0.65
• LOG S: -2.39
• 极化表面积: 127.23 Å^2
• 可自由旋转的化学键: 5