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

• ChemBase编号: 434554
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c12c(ccn1C)c(c1cc(ncn1)N(C)C)ccn2
• Canonical SMILES: CN(c1ncnc(c1)c1ccnc2c1ccn2C)C
• InChI: InChI=1S/C14H15N5/c1-18(2)13-8-12(16-9-17-13)10-4-6-15-14-11(10)5-7-19(14)3/h4-9H,1-3H3
• InChIKey: COXNAFXKWFSJOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2111905
• LogD (pH = 7.4): 2.256926
• Log P: 2.2575402
• 摩尔折射率: 76.0075 cm^3
• 极化性: 29.75387 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.26
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2