2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 474705
• 分子式: C17H14N6OS
• 平均质量: 350.39766
• 单一同位素质量: 350.0949801
• SMILES: n1c(csc1c1c2c(nc(c1)NCc1cnccc1)[nH]cc2)C(=O)N
• Canonical SMILES: NC(=O)c1csc(n1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H14N6OS/c18-15(24)13-9-25-17(22-13)12-6-14(23-16-11(12)3-5-20-16)21-8-10-2-1-4-19-7-10/h1-7,9H,8H2,(H2,18,24)(H2,20,21,23)
• InChIKey: BPILCGMFMRPNBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{6-[(3-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.194043
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6197654
• LogD (pH = 7.4): 1.714568
• Log P: 1.7158874
• 摩尔折射率: 106.9196 cm^3
• 极化性: 36.55679 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.5
• LOG S: -1.74
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5