1-{2-[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 546204
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: n1c(N(Cc2nc(sc2)c2sccc2)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C17H19N5OS2/c1-21(9-12-11-25-16(19-12)14-3-2-8-24-14)17-18-6-4-15(20-17)22-7-5-13(23)10-22/h2-4,6,8,11,13,23H,5,7,9-10H2,1H3
• InChIKey: VSMRAEABRVRQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-[2-(methyl{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)-4-pyrimidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9273425
• LogD (pH = 7.4): 2.9554543
• Log P: 3.0638227
• 摩尔折射率: 111.9882 cm^3
• 极化性: 38.10447 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.25
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5