[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 669387
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)c2nc(ncc2)C(C)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H26N4O2/c1-11(2)15-17-6-5-14(18-15)16(22)20-8-12(7-19(3)4)13(9-20)10-21/h5-6,11-13,21H,7-10H2,1-4H3/t12-,13-/m1/s1
• InChIKey: ZSMQBLOFVICDRE-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(2-isopropylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(2-isopropylpyrimidin-4-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8912926
• LogD (pH = 7.4): -1.3296345
• Log P: 0.48347968
• 摩尔折射率: 86.9187 cm^3
• 极化性: 32.987637 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.01
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5