5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 423473
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(C(=O)N2Cc3c(nc(s3)N)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C16H18N4O2S/c1-22-14-10(7-9-3-2-4-11(9)18-14)15(21)20-6-5-12-13(8-20)23-16(17)19-12/h7H,2-6,8H2,1H3,(H2,17,19)
• InChIKey: YRAKXCYXONUVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.546202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7864963
• LogD (pH = 7.4): 1.8123548
• Log P: 1.8126949
• 摩尔折射率: 88.5176 cm^3
• 极化性: 32.792377 Å^3
• 极化表面积: 81.34 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: 1
• Log P: 1.4
• LOG S: -2.81
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 2