N-methyl-4-(morpholine-4-carbonyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyridin-2-amine

• ChemBase编号: 361653
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(scc1CN(c1cc(C(=O)N2CCOCC2)ccn1)C)C(C)C
• Canonical SMILES: CC(c1scc(n1)CN(c1nccc(c1)C(=O)N1CCOCC1)C)C
• InChI: InChI=1S/C18H24N4O2S/c1-13(2)17-20-15(12-25-17)11-21(3)16-10-14(4-5-19-16)18(23)22-6-8-24-9-7-22/h4-5,10,12-13H,6-9,11H2,1-3H3
• InChIKey: IXUHGMIVBHVKAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.259544 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3164623
• LogD (pH = 7.4): 2.3681884
• Log P: 2.3688915
• 摩尔折射率: 99.5304 cm^3

Provided by Chembridge

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.74