N-({2-[(dimethylamino)methyl]phenyl}methyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 685809
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c12c(ncnc1CNCC2)NCc1c(CN(C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1CNc1ncnc2c1CCNC2)C
• InChI: InChI=1S/C17H23N5/c1-22(2)11-14-6-4-3-5-13(14)9-19-17-15-7-8-18-10-16(15)20-12-21-17/h3-6,12,18H,7-11H2,1-2H3,(H,19,20,21)
• InChIKey: BDCBIRFPOIBLNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.012777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9520268
• LogD (pH = 7.4): -0.584831
• Log P: 1.4625503
• 摩尔折射率: 92.4203 cm^3
• 极化性: 34.407986 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 1.13
• LOG S: -1.33
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5