1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 679721
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H26N4OS/c1-13(2)18-21-15(4)17(25-18)19(24)23-9-5-8-22(10-11-23)16-6-7-20-14(3)12-16/h6-7,12-13H,5,8-11H2,1-4H3
• InChIKey: PROGSXKEFGBBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-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): 0.82433313
• LogD (pH = 7.4): 1.019335
• Log P: 2.2723248
• 摩尔折射率: 102.0045 cm^3
• 极化性: 38.240746 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: 1.78
• LOG S: -3.33
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3