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

• ChemBase编号: 484726
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)c2c(nc(nc2)N)c2ccccc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc(nc1c1ccccc1)N)C
• InChI: InChI=1S/C20H27N5O2/c1-3-24(2)10-15-11-25(12-16(15)13-26)19(27)17-9-22-20(21)23-18(17)14-7-5-4-6-8-14/h4-9,15-16,26H,3,10-13H2,1-2H3,(H2,21,22,23)/t15-,16-/m1/s1
• InChIKey: MTGDGFXHNCFCOL-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268739
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.739247
• LogD (pH = 7.4): -1.4368198
• Log P: 0.6417175
• 摩尔折射率: 107.6241 cm^3
• 极化性: 41.457916 Å^3
• 极化表面积: 95.58 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: 2
• Log P: -0.37
• LOG S: -2.89
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6