1-(4-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl)ethan-1-one

• ChemBase编号: 534604
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12C(N(C(=O)C)CCc1[nH]cn2)C1=CCCN(C1)CCn1cccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1C1=CCCN(C1)CCn1cccc1)nc[nH]2
• InChI: InChI=1S/C19H25N5O/c1-15(25)24-10-6-17-18(21-14-20-17)19(24)16-5-4-9-23(13-16)12-11-22-7-2-3-8-22/h2-3,5,7-8,14,19H,4,6,9-13H2,1H3,(H,20,21)
• InChIKey: BQUBPVNHHIFNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[2-(pyrrol-1-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl)ethanone
• 别名: 5-acetyl-4-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• LogD (pH = 5.5): -2.6520517
• LogD (pH = 7.4): -0.70237297
• Log P: 0.46865287
• 摩尔折射率: 98.9799 cm^3
• 极化性: 37.4933 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.336543
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: -0.6
• LOG S: -2.47
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1