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

• ChemBase编号: 511225
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c12nc(cc(c3nc(nc(c3)OC)N)c1cc[nH]2)NCc1ccncc1
• Canonical SMILES: COc1nc(N)nc(c1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H17N7O/c1-26-16-9-14(23-18(19)25-16)13-8-15(24-17-12(13)4-7-21-17)22-10-11-2-5-20-6-3-11/h2-9H,10H2,1H3,(H2,19,23,25)(H2,21,22,24)
• InChIKey: SKVPFKJYQBFJHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.80923
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.9613101
• LogD (pH = 7.4): 2.1886673
• Log P: 2.1920455
• 摩尔折射率: 100.7548 cm^3
• 极化性: 38.472797 Å^3
• 极化表面积: 114.63 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: 3
• Log P: 1.63
• LOG S: -1.82
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 5