[(3R,4R)-4-[(dimethylamino)methyl]-1-[5-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 841965
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(c2c(C(C)C)cncn2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1ncncc1C(C)C
• InChI: InChI=1S/C15H26N4O/c1-11(2)14-5-16-10-17-15(14)19-7-12(6-18(3)4)13(8-19)9-20/h5,10-13,20H,6-9H2,1-4H3/t12-,13-/m1/s1
• InChIKey: GCQMNKJDWUSBPI-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[5-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(5-isopropylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(5-isopropylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4057562
• LogD (pH = 7.4): -0.8575414
• Log P: 1.0514919
• 摩尔折射率: 83.526 cm^3
• 极化性: 31.26952 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 0.31
• LOG S: -0.49
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5