4-(pyridin-2-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 408910
• 分子式: C18H15N7OS2
• 平均质量: 409.488
• 单一同位素质量: 409.07795014
• SMILES: N1(C(=O)Nc2sc(nn2)c2sccc2)C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]cn2)Nc1nnc(s1)c1cccs1
• InChI: InChI=1S/C18H15N7OS2/c26-18(22-17-24-23-16(28-17)13-5-3-9-27-13)25-8-6-11-14(21-10-20-11)15(25)12-4-1-2-7-19-12/h1-5,7,9-10,15H,6,8H2,(H,20,21)(H,22,24,26)
• InChIKey: KFASBHVPOIAPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: 4-(pyridin-2-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: 4-pyridin-2-yl-N-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.207562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4088453
• LogD (pH = 7.4): 1.9618053
• Log P: 1.9819221
• 摩尔折射率: 118.0426 cm^3
• 极化性: 40.34523 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -1.73
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3