6-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine

• ChemBase编号: 544874
• 分子式: C17H15N7
• 平均质量: 317.3479
• 单一同位素质量: 317.13889352
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(ncn1)N)NCc1ccncc1
• Canonical SMILES: Nc1ncnc(c1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H15N7/c18-15-8-14(22-10-23-15)13-7-16(24-17-12(13)3-6-20-17)21-9-11-1-4-19-5-2-11/h1-8,10H,9H2,(H2,18,22,23)(H2,20,21,24)
• InChIKey: SEJZKLDXUSXRMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.83718
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3960986
• LogD (pH = 7.4): 1.6667888
• Log P: 1.6709307
• 摩尔折射率: 94.3456 cm^3
• 极化性: 35.962048 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.65
• LOG S: -0.77
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4