N4,N4,5-trimethyl-N2-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 641282
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c12n(c(cn1)CNc1nc(c(cn1)C)N(C)C)cccc2C
• Canonical SMILES: CN(c1nc(ncc1C)NCc1cnc2n1cccc2C)C
• InChI: InChI=1S/C16H20N6/c1-11-6-5-7-22-13(9-17-14(11)22)10-19-16-18-8-12(2)15(20-16)21(3)4/h5-9H,10H2,1-4H3,(H,18,19,20)
• InChIKey: NDTXXFNEWMWPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.731011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45124194
• LogD (pH = 7.4): 2.2037299
• Log P: 2.3614216
• 摩尔折射率: 92.0551 cm^3
• 极化性: 32.4141 Å^3
• 极化表面积: 58.35 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.85
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 4