[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 825122
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: N1(c2nc(ncc2CCC)C)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCCc1cnc(nc1N1C[C@H]([C@H](C1)CO)CN(CC)C)C
• InChI: InChI=1S/C17H30N4O/c1-5-7-14-8-18-13(3)19-17(14)21-10-15(9-20(4)6-2)16(11-21)12-22/h8,15-16,22H,5-7,9-12H2,1-4H3/t15-,16-/m1/s1
• InChIKey: OYRREPPSOMSNJQ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.976885
• LogD (pH = 7.4): -0.01793623
• Log P: 2.1807375
• 摩尔折射率: 92.9514 cm^3
• 极化性: 34.876427 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.55
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7