N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 424004
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C1NCCc2c1nc[nH]2)Cc1ccncc1
• InChI: InChI=1S/C19H21N5OS/c1-13-2-3-15(26-13)11-24(10-14-4-7-20-8-5-14)19(25)18-17-16(6-9-21-18)22-12-23-17/h2-5,7-8,12,18,21H,6,9-11H2,1H3,(H,22,23)
• InChIKey: YCSGVRXKIXKCKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27325764
• LogD (pH = 7.4): 1.5432354
• Log P: 1.6505282
• 摩尔折射率: 101.6463 cm^3
• 极化性: 38.821156 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.01
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5