6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 832768
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C18H19N5O2S/c1-13-11-19-4-3-15(13)21-5-2-6-22(8-7-21)16(24)14-12-20-18-23(17(14)25)9-10-26-18/h3-4,9-12H,2,5-8H2,1H3
• InChIKey: OSJXJMNMKSPMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-5H-[1,3]thiazolo[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): 0.22434902
• LogD (pH = 7.4): 0.28454772
• Log P: 1.2088149
• 摩尔折射率: 101.8035 cm^3
• 极化性: 38.022198 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.99
• LOG S: -2.36
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2