N-[4-(2-methyl-6-propylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine

• ChemBase编号: 853381
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12nc(cc(c3nc(nc(c3)CCC)C)c1cc[nH]2)NC1CCNCC1
• Canonical SMILES: CCCc1nc(C)nc(c1)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H26N6/c1-3-4-15-11-18(24-13(2)23-15)17-12-19(25-14-5-8-21-9-6-14)26-20-16(17)7-10-22-20/h7,10-12,14,21H,3-6,8-9H2,1-2H3,(H2,22,25,26)
• InChIKey: IYBBEHXBKRZDMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-6-propylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine
• IUPAC传统名: N-[4-(2-methyl-6-propylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine
• 别名: 4-(2-methyl-6-propylpyrimidin-4-yl)-N-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.840241
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.55288947
• LogD (pH = 7.4): 0.39968592
• Log P: 2.9172544
• 摩尔折射率: 105.4762 cm^3
• 极化性: 41.53483 Å^3
• 极化表面积: 78.52 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: 4
• 质子供体: 3
• Log P: 2.59
• LOG S: -2.96
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5