2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 834435
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(CC(=O)N2CCN(c3cc(ncc3)C)CCC2)sc(nc1C)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H24N4OS/c1-13-11-16(5-6-19-13)21-7-4-8-22(10-9-21)18(23)12-17-14(2)20-15(3)24-17/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: AMMVIHQFDFXGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4408487
• LogD (pH = 7.4): -0.24404505
• Log P: 1.008968
• 摩尔折射率: 96.8545 cm^3
• 极化性: 36.597088 Å^3
• 极化表面积: 49.33 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: 1.91
• LOG S: -3.34
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3