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

• ChemBase编号: 571866
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c12c(ccn1C)c(c1cc(ncn1)N(CC)C)ccn2
• Canonical SMILES: CCN(c1ncnc(c1)c1ccnc2c1ccn2C)C
• InChI: InChI=1S/C15H17N5/c1-4-19(2)14-9-13(17-10-18-14)11-5-7-16-15-12(11)6-8-20(15)3/h5-10H,4H2,1-3H3
• InChIKey: YPKUVLCBKDYURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine
• 别名: N-ethyl-N-methyl-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): 2.5702896
• LogD (pH = 7.4): 2.613766
• Log P: 2.6143482
• 摩尔折射率: 80.7561 cm^3
• 极化性: 31.600191 Å^3
• 极化表面积: 46.84 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: 3.12
• LOG S: -3.81
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3