(3S,4S)-1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 534559
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1c(nc(cc1N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)N)N(C)C
• Canonical SMILES: Nc1cc(nc(n1)N(C)C)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H21N5O2/c1-18(2)14-16-11(15)5-12(17-14)19-6-9(8-3-4-8)10(7-19)13(20)21/h5,8-10H,3-4,6-7H2,1-2H3,(H,20,21)(H2,15,16,17)/t9-,10+/m0/s1
• InChIKey: PTFNEEHQFBVHEQ-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[6-amino-2-(dimethylamino)-4-pyrimidinyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.059835
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.39764652
• LogD (pH = 7.4): -0.9797118
• Log P: -0.3755914
• 摩尔折射率: 82.2988 cm^3
• 极化性: 29.477491 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.54
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4