5-(4-methyl-1,4-diazepan-1-yl)-2-({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 460684
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n12c(nc(cc1=O)Cn1c(=O)cc(cn1)N1CCN(CCC1)C)scc2
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1cc(=O)n2c(n1)scc2
• InChI: InChI=1S/C17H20N6O2S/c1-20-3-2-4-21(6-5-20)14-10-16(25)23(18-11-14)12-13-9-15(24)22-7-8-26-17(22)19-13/h7-11H,2-6,12H2,1H3
• InChIKey: GEYKOCWZJWLONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-2-({5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)pyridazin-3-one
• 别名: 7-{[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1(6H)-yl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.059426
• LogD (pH = 7.4): -1.4098969
• Log P: 0.07035933
• 摩尔折射率: 104.3841 cm^3
• 极化性: 38.06448 Å^3
• 极化表面积: 71.82 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: 0
• Log P: -1.07
• LOG S: -2.31
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 3