2-methyl-2-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)propanamide

• ChemBase编号: 696595
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c12c(ccn1C)c(c1ccc(C(C(=O)N)(C)C)cc1)ccn2
• Canonical SMILES: NC(=O)C(c1ccc(cc1)c1ccnc2c1ccn2C)(C)C
• InChI: InChI=1S/C18H19N3O/c1-18(2,17(19)22)13-6-4-12(5-7-13)14-8-10-20-16-15(14)9-11-21(16)3/h4-11H,1-3H3,(H2,19,22)
• InChIKey: KCQNZVSUHIHOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)propanamide
• IUPAC传统名: 2-methyl-2-(4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}phenyl)propanamide
• 别名: 2-methyl-2-[4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.400751
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9919415
• LogD (pH = 7.4): 3.022104
• Log P: 3.022505
• 摩尔折射率: 87.1784 cm^3
• 极化性: 35.318882 Å^3
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.91
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 3