N-[1-(4-methylpyridin-2-yl)propyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 750127
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)Nc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C22H25N5/c1-3-18(19-13-15(2)9-12-24-19)25-22-17-10-11-23-14-20(17)26-21(27-22)16-7-5-4-6-8-16/h4-9,12-13,18,23H,3,10-11,14H2,1-2H3,(H,25,26,27)
• InChIKey: CXVIBOXSDHRZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methylpyridin-2-yl)propyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(4-methylpyridin-2-yl)propyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(4-methylpyridin-2-yl)propyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.112387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8950593
• LogD (pH = 7.4): 3.6654518
• Log P: 4.464769
• 摩尔折射率: 120.6687 cm^3
• 极化性: 42.207367 Å^3
• 极化表面积: 62.73 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: 2.26
• LOG S: -1.44
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5