[(3R,4R)-1-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 785954
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: N1(c2cc(ncn2)N(CC)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1ncnc(c1)N(CC)C
• InChI: InChI=1S/C19H33N5O2/c1-3-22(2)18-8-19(21-14-20-18)24-10-16(17(11-24)13-26)9-23-6-4-15(12-25)5-7-23/h8,14-17,25-26H,3-7,9-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: TXZLJOCSQBLQDF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140553
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.821936
• LogD (pH = 7.4): -1.1629007
• Log P: 0.6444524
• 摩尔折射率: 107.3682 cm^3
• 极化性: 39.748047 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.35
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7