N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 339557
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n12c(nc(c1)CNc1nc(nc3c1CCNC3)c1ccccc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C22H22N6/c1-15-7-8-20-25-17(14-28(20)13-15)11-24-22-18-9-10-23-12-19(18)26-21(27-22)16-5-3-2-4-6-16/h2-8,13-14,23H,9-12H2,1H3,(H,24,26,27)
• InChIKey: HRUVAVQCSWWJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.792744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33852547
• LogD (pH = 7.4): 2.821752
• Log P: 3.6491203
• 摩尔折射率: 123.6861 cm^3
• 极化性: 42.36204 Å^3
• 极化表面积: 67.14 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: 2.01
• LOG S: -2.61
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 4