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

• ChemBase编号: 743517
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C13H16N6OS/c14-13-18-7-2-4-19(5-9(7)21-13)12(20)11-10-8(1-3-15-11)16-6-17-10/h6,11,15H,1-5H2,(H2,14,18)(H,16,17)
• InChIKey: YEJYFCBSMBWCIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -1.992443
• LogD (pH = 7.4): -0.8048261
• Log P: -0.6987465
• 摩尔折射率: 79.1424 cm^3
• 极化性: 29.808954 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.888699
• 质子受体: 5

Provided by Chembridge

• 质子供体: 3
• Log P: -1.56
• LOG S: -1.4
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4