(3R,4R)-4-methyl-3-(propan-2-yl)-1-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 469233
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C)C
• InChI: InChI=1S/C16H26N4O2/c1-10(2)16(22)9-20(8-12(16)5)14(21)13-6-17-15(18-7-13)19-11(3)4/h6-7,10-12,22H,8-9H2,1-5H3,(H,17,18,19)/t12-,16-/m1/s1
• InChIKey: UHYXNVGNSMRFDR-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-methyl-3-(propan-2-yl)-1-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-1-[2-(isopropylamino)pyrimidine-5-carbonyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-1-{[2-(isopropylamino)-5-pyrimidinyl]carbonyl}-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.901609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1780893
• LogD (pH = 7.4): 1.1781691
• Log P: 1.1781703
• 摩尔折射率: 87.8104 cm^3
• 极化性: 32.680008 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.82
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4