2-(4-{[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 338023
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(N[C@H]2CN(C[C@@H]2OC)C(C)C)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1Nc1cc(C)nc(n1)c1ccccc1O)C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-12(2)23-10-15(17(11-23)25-4)21-18-9-13(3)20-19(22-18)14-7-5-6-8-16(14)24/h5-9,12,15,17,24H,10-11H2,1-4H3,(H,20,21,22)/t15-,17-/m0/s1
• InChIKey: DWSUMIIGTMJEMD-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]amino}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]amino}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3121576
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.015234321
• LogD (pH = 7.4): 1.6341667
• Log P: 1.7568976
• 摩尔折射率: 110.8145 cm^3
• 极化性: 38.542946 Å^3
• 极化表面积: 70.51 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: 2
• Log P: 2.59
• LOG S: -0.59
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5