N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 636834
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCc2n(C3CC3)cnc2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCc1cncn1C1CC1
• InChI: InChI=1S/C16H16N6O2S/c1-9-20-13(7-25-9)14-18-6-12(16(24)21-14)15(23)19-5-11-4-17-8-22(11)10-2-3-10/h4,6-8,10H,2-3,5H2,1H3,(H,19,23)(H,18,21,24)
• InChIKey: HETSGRRYUNWGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-cyclopropylimidazol-4-yl)methyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.589212
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1122642
• LogD (pH = 7.4): 1.6398451
• Log P: 1.674588
• 摩尔折射率: 103.2328 cm^3
• 极化性: 34.864246 Å^3
• 极化表面积: 105.82 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: 0.21
• LOG S: -3.29
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5