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

• ChemBase编号: 371953
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N[C@H]2CN(C[C@@H]2OC)C(C)C)cn1)O
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1O)c1csc(n1)C)C(C)C
• InChI: InChI=1S/C17H23N5O3S/c1-9(2)22-6-12(14(7-22)25-4)20-16(23)11-5-18-15(21-17(11)24)13-8-26-10(3)19-13/h5,8-9,12,14H,6-7H2,1-4H3,(H,20,23)(H,18,21,24)/t12-,14-/m0/s1
• InChIKey: DSQGWRBNQSITEB-JSGCOSHPSA-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-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.605452
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.07223634
• LogD (pH = 7.4): 1.6525266
• Log P: 2.1775136
• 摩尔折射率: 109.2814 cm^3
• 极化性: 38.103447 Å^3
• 极化表面积: 100.47 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: 7
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.44
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 5