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

• ChemBase编号: 401888
• 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(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H26N4OS/c1-14(2)18-21-15(3)17(25-18)19(24)23-10-6-9-22(11-12-23)13-16-7-4-5-8-20-16/h4-5,7-8,14H,6,9-13H2,1-3H3
• InChIKey: IIICIHJYEYNISE-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-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-(2-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3838923
• LogD (pH = 7.4): 2.0359733
• Log P: 2.0557795
• 摩尔折射率: 101.0049 cm^3
• 极化性: 38.69878 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.32
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4