4-(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-yl)thiomorpholine

• ChemBase编号: 576759
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: c12c(ccn1C)c(c1nnc(N3CCSCC3)cc1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C16H17N5S/c1-20-7-5-13-12(4-6-17-16(13)20)14-2-3-15(19-18-14)21-8-10-22-11-9-21/h2-7H,8-11H2,1H3
• InChIKey: AFQCEVCFZSQEJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-yl)thiomorpholine
• IUPAC传统名: 4-(6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-yl)thiomorpholine
• 别名: 1-methyl-4-(6-thiomorpholin-4-ylpyridazin-3-yl)-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3380635
• LogD (pH = 7.4): 2.344682
• Log P: 2.3447669
• 摩尔折射率: 92.4097 cm^3
• 极化性: 35.767056 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.17
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2