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

• ChemBase编号: 713195
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: N1(c2nc(nc(c2)CC)C)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(CC)nc(n1)C)C
• InChI: InChI=1S/C16H28N4O/c1-5-15-7-16(18-12(3)17-15)20-9-13(8-19(4)6-2)14(10-20)11-21/h7,13-14,21H,5-6,8-11H2,1-4H3/t13-,14-/m1/s1
• InChIKey: VHOMQEILTZJXNZ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(6-ethyl-2-methylpyrimidin-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): -3.1453001
• LogD (pH = 7.4): -0.59489936
• Log P: 1.6901499
• 摩尔折射率: 87.9266 cm^3
• 极化性: 33.033325 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -0.99
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6