2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 738962
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H19N3OS/c1-10(2)15-18-11(3)14(21-15)16(20)19-8-12(9-19)13-6-4-5-7-17-13/h4-7,10,12H,8-9H2,1-3H3
• InChIKey: HKKAJUSSJLMMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyridine
• 别名: 2-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1334765
• LogD (pH = 7.4): 2.166072
• Log P: 2.1665049
• 摩尔折射率: 82.8767 cm^3
• 极化性: 31.656893 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.69
• LOG S: -0.69
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3