2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N,6-dimethylpyrimidin-4-amine

• ChemBase编号: 736660
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: c1(N2C[C@H](C3CC3)[C@H](C2)N)nc(cc(n1)C)NC
• Canonical SMILES: CNc1cc(C)nc(n1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H21N5/c1-8-5-12(15-2)17-13(16-8)18-6-10(9-3-4-9)11(14)7-18/h5,9-11H,3-4,6-7,14H2,1-2H3,(H,15,16,17)/t10-,11+/m1/s1
• InChIKey: UCYWJGHIUALCCO-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N,6-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N,6-dimethylpyrimidin-4-amine
• 别名: 2-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-N,6-dimethyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8510938
• LogD (pH = 7.4): -1.4523461
• Log P: 0.9335746
• 摩尔折射率: 74.4759 cm^3
• 极化性: 27.37769 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -2.12
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3