5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

• ChemBase编号: 734257
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C18H22N4O2S/c1-11-20-15(10-25-11)16-19-8-14(17(23)21-16)18(24)22-7-6-12-4-2-3-5-13(12)9-22/h8,10,12-13H,2-7,9H2,1H3,(H,19,21,23)/t12-,13-/m0/s1
• InChIKey: WIGRZMUIJHKQBS-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[(4aS*,8aR*)-octahydroisoquinolin-2(1H)-ylcarbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.584955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6773098
• LogD (pH = 7.4): 3.6770377
• Log P: 3.6773133
• 摩尔折射率: 107.1387 cm^3
• 极化性: 36.965897 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2