dimethyl[(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-3-yl)methyl]amine

• ChemBase编号: 402145
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: c12c(ccn1C)c(c1ncc(CN(C)C)cc1)ccn2
• Canonical SMILES: CN(Cc1ccc(nc1)c1ccnc2c1ccn2C)C
• InChI: InChI=1S/C16H18N4/c1-19(2)11-12-4-5-15(18-10-12)13-6-8-17-16-14(13)7-9-20(16)3/h4-10H,11H2,1-3H3
• InChIKey: VBOVJIKIAJPJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridin-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-[6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4856502
• LogD (pH = 7.4): 1.2914032
• Log P: 2.2022736
• 摩尔折射率: 80.9869 cm^3
• 极化性: 32.939266 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.27
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3