[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 623584
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(c2ncncc2CCC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: CCCc1cncnc1N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C18H31N5O/c1-3-4-15-9-19-14-20-18(15)23-11-16(17(12-23)13-24)10-22-7-5-21(2)6-8-22/h9,14,16-17,24H,3-8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: BPOYLBPEDLZDLH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-(5-propyl-4-pyrimidinyl)-3-pyrrolidinyl]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): -1.9656824
• LogD (pH = 7.4): -0.096667916
• Log P: 1.056161
• 摩尔折射率: 99.6285 cm^3
• 极化性: 37.593395 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: -0.18
• LOG S: -0.47
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6