4-{1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine

• ChemBase编号: 389884
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: O=C(c1scc(n1)C(C)C)N1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C21H22N4OS/c1-14(2)19-13-27-20(24-19)21(26)25-10-6-17(12-25)16-5-9-23-18(11-16)15-3-7-22-8-4-15/h3-5,7-9,11,13-14,17H,6,10,12H2,1-2H3
• InChIKey: RIUOTOXHJATIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 4-[1-(4-isopropyl-1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine
• 别名: 4-{1-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1439054
• LogD (pH = 7.4): 3.184239
• Log P: 3.1847732
• 摩尔折射率: 105.9663 cm^3
• 极化性: 41.77748 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.94
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4