[(3R,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 649834
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)CC)c(c(nc(n1)C)C)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)c1nc(C)nc(c1CC)C
• InChI: InChI=1S/C20H35N5O/c1-5-19-15(3)21-16(4)22-20(19)25-12-17(18(13-25)14-26)11-24-9-7-23(6-2)8-10-24/h17-18,26H,5-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: UGLKNENCINLBDF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4641507
• LogD (pH = 7.4): 0.41390437
• Log P: 1.7885679
• 摩尔折射率: 108.992 cm^3
• 极化性: 41.121937 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 0.57
• LOG S: -1.31
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6