N-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-propylpyrrolidin-3-yl]-2-(methylamino)acetamide

• ChemBase编号: 649259
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: c1(N2C[C@@H]([C@H](C2)CCC)NC(=O)CNC)nc(cc(n1)C)NC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNC)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C16H28N6O/c1-5-6-12-9-22(10-13(12)20-15(23)8-17-3)16-19-11(2)7-14(18-4)21-16/h7,12-13,17H,5-6,8-10H2,1-4H3,(H,20,23)(H,18,19,21)/t12-,13-/m0/s1
• InChIKey: ZXFJTKYQKHAAEB-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-propylpyrrolidin-3-yl]-2-(methylamino)acetamide
• IUPAC传统名: N-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-propylpyrrolidin-3-yl]-2-(methylamino)acetamide
• 别名: N~2~-methyl-N~1~-{(3R*,4S*)-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-4-propyl-3-pyrrolidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 15.263915
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.865469
• LogD (pH = 7.4): -1.0492011
• Log P: 0.88214725
• 摩尔折射率: 93.9086 cm^3
• 极化性: 34.848217 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.49
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7