[(3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 512659
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)CO)c(c(nc1N(C)C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H35N5O2/c1-14-15(2)21-20(23(3)4)22-19(14)25-10-17(18(11-25)13-27)9-24-7-5-16(12-26)6-8-24/h16-18,26-27H,5-13H2,1-4H3/t17-,18-/m1/s1
• InChIKey: QVMASQZRTNQCFE-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-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): -3.855447
• LogD (pH = 7.4): -1.0347626
• Log P: 1.0167645
• 摩尔折射率: 111.8848 cm^3
• 极化性: 41.43811 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.12
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 6