4-(5-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase编号: 631840
• 分子式: C23H25N7OS
• 平均质量: 447.5559
• 单一同位素质量: 447.18412946
• SMILES: c1(c(n2c(n1)scc2)CN1C(c2c(nc[nH]2)CC1)c1ccncc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCc3c(C1c1ccncc1)[nH]cn3)ccs2)N1CCCCC1
• InChI: InChI=1S/C23H25N7OS/c31-22(28-9-2-1-3-10-28)20-18(30-12-13-32-23(30)27-20)14-29-11-6-17-19(26-15-25-17)21(29)16-4-7-24-8-5-16/h4-5,7-8,12-13,15,21H,1-3,6,9-11,14H2,(H,25,26)
• InChIKey: KOWTURNKOZACFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 4-(5-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• 别名: 5-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-4-(4-pyridinyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.551774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5972699
• LogD (pH = 7.4): 1.3193014
• Log P: 1.3511415
• 摩尔折射率: 134.877 cm^3
• 极化性: 46.49727 Å^3
• 极化表面积: 82.42 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: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -3.71
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 4