4-hydroxy-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 316030
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: n1c(c(C(=O)N[C@H]2CN(C[C@@H]2OC)C(C)C)cnc1c1sccc1)O
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1O)c1cccs1)C(C)C
• InChI: InChI=1S/C17H22N4O3S/c1-10(2)21-8-12(13(9-21)24-3)19-16(22)11-7-18-15(20-17(11)23)14-5-4-6-25-14/h4-7,10,12-13H,8-9H2,1-3H3,(H,19,22)(H,18,20,23)/t12-,13-/m0/s1
• InChIKey: FSPWXFMBCLEVMM-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.685653
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38021386
• LogD (pH = 7.4): 2.1077824
• Log P: 2.6378524
• 摩尔折射率: 106.8942 cm^3
• 极化性: 37.194836 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.94
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5