N,N-dimethyl-6-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazine-2-carboxamide

• ChemBase编号: 455011
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(nc(c2c3c(nc(c2)NCc2ccncc2)[nH]cc3)cnc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cncc(n1)c1cc(NCc2ccncc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H19N7O/c1-27(2)20(28)17-12-22-11-16(25-17)15-9-18(26-19-14(15)5-8-23-19)24-10-13-3-6-21-7-4-13/h3-9,11-12H,10H2,1-2H3,(H2,23,24,26)
• InChIKey: HCRLTUHSYCHMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.818678
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9008856
• LogD (pH = 7.4): 1.0748736
• Log P: 1.0774074
• 摩尔折射率: 106.8534 cm^3
• 极化性: 41.33684 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.15
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5