N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 856893
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C20H29N5O2/c1-14-3-4-16(27-14)12-25-9-6-15(7-10-25)11-24(2)20(26)19-18-17(5-8-21-19)22-13-23-18/h3-4,13,15,19,21H,5-12H2,1-2H3,(H,22,23)
• InChIKey: UXDHNQOIXNZVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7684994
• LogD (pH = 7.4): -0.846422
• Log P: 0.3322002
• 摩尔折射率: 105.0541 cm^3
• 极化性: 40.19149 Å^3
• 极化表面积: 77.4 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: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.02
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 5