2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-(4-methylpiperazine-1-carbonyl)pyrazine

• ChemBase编号: 543928
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12c(ccn1C)c(c1nc(C(=O)N3CCN(CC3)C)cnc1)ccn2
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C18H20N6O/c1-22-7-9-24(10-8-22)18(25)16-12-19-11-15(21-16)13-3-5-20-17-14(13)4-6-23(17)2/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: IADRLAVJVVPMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-(4-methylpiperazine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(4-methylpiperazine-1-carbonyl)-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrazine
• 别名: 1-methyl-4-{6-[(4-methylpiperazin-1-yl)carbonyl]pyrazin-2-yl}-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.55507666
• LogD (pH = 7.4): 0.5108221
• Log P: 0.57416666
• 摩尔折射率: 94.8372 cm^3
• 极化性: 37.754143 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.51
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2