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

• ChemBase编号: 765208
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c1(nc(nc(c1)N1CCOCC1)N)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H24N6O/c16-12-9-21(8-11(12)10-1-2-10)14-7-13(18-15(17)19-14)20-3-5-22-6-4-20/h7,10-12H,1-6,8-9,16H2,(H2,17,18,19)/t11-,12+/m1/s1
• InChIKey: KJTVBELVCNOLKQ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.020927
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.042431
• LogD (pH = 7.4): -1.4283098
• Log P: 0.9845013
• 摩尔折射率: 88.2076 cm^3
• 极化性: 32.257233 Å^3
• 极化表面积: 93.53 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: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -0.57
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 3