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

• ChemBase编号: 845577
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: n1c(csc1c1c2c(nc(c1)NCCN(C)C)[nH]cc2)C(=O)N
• Canonical SMILES: CN(CCNc1cc(c2scc(n2)C(=O)N)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C15H18N6OS/c1-21(2)6-5-17-12-7-10(9-3-4-18-14(9)20-12)15-19-11(8-23-15)13(16)22/h3-4,7-8H,5-6H2,1-2H3,(H2,16,22)(H2,17,18,20)
• InChIKey: MZSUDTBIEAPDRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.194393
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8563617
• LogD (pH = 7.4): -0.17587867
• Log P: 1.2277312
• 摩尔折射率: 102.483 cm^3
• 极化性: 34.916046 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.73
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6