3-(2-amino-1,3-thiazol-4-yl)-1-[4-(pyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 848127
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c12C(N(C(=O)CCc3nc(sc3)N)CCc1[nH]cn2)c1ncccc1
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C17H18N6OS/c18-17-22-11(9-25-17)4-5-14(24)23-8-6-12-15(21-10-20-12)16(23)13-3-1-2-7-19-13/h1-3,7,9-10,16H,4-6,8H2,(H2,18,22)(H,20,21)
• InChIKey: UQXYGJXSAAAAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(pyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(pyridin-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 4-[3-oxo-3-(4-pyridin-2-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.312088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.117899776
• LogD (pH = 7.4): 0.5957887
• Log P: 0.60727555
• 摩尔折射率: 94.7122 cm^3
• 极化性: 35.898262 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -1.43
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4