2-({2-amino-6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 433514
• 分子式: C13H22N6O
• 平均质量: 278.35338
• 单一同位素质量: 278.18550935
• SMILES: n1c(N2C[C@H](C3CC3)[C@H](C2)N)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1nc(N)nc(c1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H22N6O/c14-10-7-19(6-9(10)8-1-2-8)12-5-11(16-3-4-20)17-13(15)18-12/h5,8-10,20H,1-4,6-7,14H2,(H3,15,16,17,18)/t9-,10+/m1/s1
• InChIKey: FRBCNLWWIOHIJP-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-amino-6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({2-amino-6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({2-amino-6-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.571126
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.3182783
• LogD (pH = 7.4): -2.5650835
• Log P: -0.12236597
• 摩尔折射率: 81.1906 cm^3
• 极化性: 29.235952 Å^3
• 极化表面积: 113.32 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: 4
• 质子供体: 4
• Log P: 0.85
• LOG S: -0.95
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5