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

• ChemBase编号: 644760
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c12nc(cc(c3nc(ccn3)NCC)c1cc[nH]2)NCc1ncccc1
• Canonical SMILES: CCNc1ccnc(n1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H19N7/c1-2-20-16-7-10-23-19(25-16)15-11-17(26-18-14(15)6-9-22-18)24-12-13-5-3-4-8-21-13/h3-11H,2,12H2,1H3,(H,20,23,25)(H2,22,24,26)
• InChIKey: BERFONNBNXLNOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.626997
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.7799118
• LogD (pH = 7.4): 3.000749
• Log P: 3.0043385
• 摩尔折射率: 114.7123 cm^3
• 极化性: 38.968243 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.97
• LOG S: -2.1
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6