1-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 644854
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(=O)n(C2=CCN(c3nc4[nH]ccc4cc3)CC2)c2c([nH]1)cccc2
• Canonical SMILES: O=c1[nH]c2c(n1C1=CCN(CC1)c1ccc3c(n1)[nH]cc3)cccc2
• InChI: InChI=1S/C19H17N5O/c25-19-21-15-3-1-2-4-16(15)24(19)14-8-11-23(12-9-14)17-6-5-13-7-10-20-18(13)22-17/h1-8,10H,9,11-12H2,(H,20,22)(H,21,25)
• InChIKey: GVTQVBFEACNUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3,6-dihydro-2H-pyridin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.7156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3295932
• LogD (pH = 7.4): 2.8346057
• Log P: 2.847789
• 摩尔折射率: 99.639 cm^3
• 极化性: 36.370472 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.56
• 极化表面积: 69.71 Å^2
• 可自由旋转的化学键: 2