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

• ChemBase编号: 572961
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c12c(ccn1C)c(c1nc(N(C)C)cnc1)ccn2
• Canonical SMILES: CN(c1cncc(n1)c1ccnc2c1ccn2C)C
• InChI: InChI=1S/C14H15N5/c1-18(2)13-9-15-8-12(17-13)10-4-6-16-14-11(10)5-7-19(14)3/h4-9H,1-3H3
• InChIKey: ZUDAULWTISPEJG-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}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrazin-2-amine
• 别名: N,N-dimethyl-6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.744073
• LogD (pH = 7.4): 1.7456851
• Log P: 1.7457057
• 摩尔折射率: 75.0294 cm^3
• 极化性: 29.758095 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: 3.18
• LOG S: -3.76
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2