3-methyl-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine

• ChemBase编号: 743705
• 分子式: C14H14N4
• 平均质量: 238.28776
• 单一同位素质量: 238.12184647
• SMILES: c12c(ccn1C)c(c1cc(c(nc1)N)C)ccn2
• Canonical SMILES: Nc1ncc(cc1C)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H14N4/c1-9-7-10(8-17-13(9)15)11-3-5-16-14-12(11)4-6-18(14)2/h3-8H,1-2H3,(H2,15,17)
• InChIKey: SKEWRYGRJPRPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine
• IUPAC传统名: 3-methyl-5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine
• 别名: 3-methyl-5-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0677851
• LogD (pH = 7.4): 2.0729458
• Log P: 2.1539793
• 摩尔折射率: 72.8713 cm^3
• 极化性: 28.750902 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.69
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 1