(3S,4S)-4-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-1-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 586827
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(C[C@H](Nc2nc(c3c(nc(cc3)C)C)ccn2)[C@H](C1)O)C(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1Nc1nccc(n1)c1ccc(nc1C)C)C(C)C
• InChI: InChI=1S/C18H25N5O/c1-11(2)23-9-16(17(24)10-23)22-18-19-8-7-15(21-18)14-6-5-12(3)20-13(14)4/h5-8,11,16-17,24H,9-10H2,1-4H3,(H,19,21,22)/t16-,17-/m0/s1
• InChIKey: MOEMOTNOKWHLNH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-1-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-1-isopropylpyrrolidin-3-ol
• 别名: (3S*,4S*)-4-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-1-isopropylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.510039
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9506902
• LogD (pH = 7.4): 0.28400782
• Log P: 1.3293779
• 摩尔折射率: 95.5026 cm^3
• 极化性: 37.575874 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.05
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4