N-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}pyridin-2-amine

• ChemBase编号: 834585
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C18H24N4OS/c1-12(2)17-20-13(3)16(24-17)18(23)22-10-7-14(8-11-22)21-15-6-4-5-9-19-15/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,19,21)
• InChIKey: IZKBEAFPAVXQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}pyridin-2-amine
• IUPAC传统名: N-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]pyridin-2-amine
• 别名: N-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2310529
• LogD (pH = 7.4): 2.157399
• Log P: 2.2198732
• 摩尔折射率: 98.0273 cm^3
• 极化性: 36.483322 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.23
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4