7-{[4-(dimethylamino)azepan-1-yl]methyl}-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 584240
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1CCC(N(C)C)CCC1
• Canonical SMILES: CCc1sc2n(n1)c(=O)cc(n2)CN1CCCC(CC1)N(C)C
• InChI: InChI=1S/C16H25N5OS/c1-4-14-18-21-15(22)10-12(17-16(21)23-14)11-20-8-5-6-13(7-9-20)19(2)3/h10,13H,4-9,11H2,1-3H3
• InChIKey: YWBHCRRGECNEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(dimethylamino)azepan-1-yl]methyl}-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[4-(dimethylamino)azepan-1-yl]methyl}-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[4-(dimethylamino)-1-azepanyl]methyl}-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1407492
• LogD (pH = 7.4): -0.85336494
• Log P: 1.8805494
• 摩尔折射率: 96.3551 cm^3
• 极化性: 36.595264 Å^3
• 极化表面积: 51.51 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: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.36
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4