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

• ChemBase编号: 585197
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C17H23N5OS/c1-12(2)15-20-13(3)14(24-15)16(23)21-8-5-9-22(11-10-21)17-18-6-4-7-19-17/h4,6-7,12H,5,8-11H2,1-3H3
• InChIKey: UBQHSWZGAZFQFX-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-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1116648
• LogD (pH = 7.4): 2.1138744
• Log P: 2.1139026
• 摩尔折射率: 96.1802 cm^3
• 极化性: 35.615322 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.15
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3