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

• ChemBase编号: 693986
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1(c2nc(nc(c2)CC)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)c1cc(CC)nc(n1)C
• InChI: InChI=1S/C19H33N5O/c1-4-18-10-19(21-15(3)20-18)24-12-16(17(13-24)14-25)11-23-8-6-22(5-2)7-9-23/h10,16-17,25H,4-9,11-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: VNDQDYLXAQVIEO-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8189228
• LogD (pH = 7.4): 0.12860389
• Log P: 1.5174917
• 摩尔折射率: 103.9767 cm^3
• 极化性: 39.356857 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: 0.11
• LOG S: -0.82
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6