6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-5-chloro-2-methylpyrimidin-4-ol

• ChemBase编号: 464588
• 分子式: C12H17ClN4O
• 平均质量: 268.74258
• 单一同位素质量: 268.10908886
• SMILES: c1(N2C[C@H](C3CC3)[C@H](C2)N)c(c(nc(n1)C)O)Cl
• Canonical SMILES: Cc1nc(O)c(c(n1)N1C[C@@H]([C@H](C1)N)C1CC1)Cl
• InChI: InChI=1S/C12H17ClN4O/c1-6-15-11(10(13)12(18)16-6)17-4-8(7-2-3-7)9(14)5-17/h7-9H,2-5,14H2,1H3,(H,15,16,18)/t8-,9+/m1/s1
• InChIKey: POWGHPLLGFVSNZ-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-5-chloro-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-5-chloro-2-methylpyrimidin-4-ol
• 别名: 6-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-5-chloro-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.221645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.98305964
• LogD (pH = 7.4): -0.13945276
• Log P: 1.8930687
• 摩尔折射率: 71.4682 cm^3
• 极化性: 26.970291 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -0.69
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2