3-{5-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase编号: 479931
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1oc(cc1)CN1CCCC1)C2
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C21H23N5O2/c27-21(19-6-5-16(28-19)13-25-9-1-2-10-25)26-11-7-17-18(14-26)24-20(23-17)15-4-3-8-22-12-15/h3-6,8,12H,1-2,7,9-11,13-14H2,(H,23,24)
• InChIKey: NNJXWKQXXIHXAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• IUPAC传统名: 3-{5-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• 别名: 2-pyridin-3-yl-5-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7132748
• LogD (pH = 7.4): 0.202697
• Log P: 0.8244412
• 摩尔折射率: 116.5693 cm^3
• 极化性: 40.606876 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.68
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4