[(3S,4S)-4-(hydroxymethyl)-1-[6-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 615626
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: N1(c2cc(ncn2)C(C)C)C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C13H21N3O2/c1-9(2)12-3-13(15-8-14-12)16-4-10(6-17)11(5-16)7-18/h3,8-11,17-18H,4-7H2,1-2H3/t10-,11-/m0/s1
• InChIKey: QQPWJVGVDOUSLZ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)-1-[6-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)-1-(6-isopropylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3S*,4S*)-1-(6-isopropylpyrimidin-4-yl)pyrrolidine-3,4-diyl]dimethanol

理论计算性质

JChem

• Acid pKa: 15.114583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11311596
• LogD (pH = 7.4): 0.46553832
• Log P: 0.47262847
• 摩尔折射率: 71.4013 cm^3
• 极化性: 26.695194 Å^3
• 极化表面积: 69.48 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: -0.47
• LOG S: -0.63
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4