N4-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 541684
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12n(c(cn1)CNc1nc(nc(c1)N1CCOCC1)N)cccc2C
• Canonical SMILES: Nc1nc(NCc2cnc3n2cccc3C)cc(n1)N1CCOCC1
• InChI: InChI=1S/C17H21N7O/c1-12-3-2-4-24-13(11-20-16(12)24)10-19-14-9-15(22-17(18)21-14)23-5-7-25-8-6-23/h2-4,9,11H,5-8,10H2,1H3,(H3,18,19,21,22)
• InChIKey: PXPIWUVRPDIZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.024168
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.70144385
• LogD (pH = 7.4): 1.2266585
• Log P: 1.3950313
• 摩尔折射率: 101.1023 cm^3
• 极化性: 35.452614 Å^3
• 极化表面积: 93.6 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: 2
• Log P: 2.06
• LOG S: -3.43
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 4