2-methyl-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 710783
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(C(=O)N2CCN(Cc3sccc3)CCC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C16H20N4O2S/c1-12-17-10-14(15(21)18-12)16(22)20-6-3-5-19(7-8-20)11-13-4-2-9-23-13/h2,4,9-10H,3,5-8,11H2,1H3,(H,17,18,21)
• InChIKey: DICYCRHKSVXIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrimidin-4-ol
• 别名: 2-methyl-5-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.94421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28127128
• LogD (pH = 7.4): 1.9454882
• Log P: 2.3378294
• 摩尔折射率: 90.9309 cm^3
• 极化性: 33.881462 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.03
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3