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

• ChemBase编号: 569892
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Nc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C20H21N5/c1-14(15-5-3-2-4-6-15)23-20-17-9-12-22-13-18(17)24-19(25-20)16-7-10-21-11-8-16/h2-8,10-11,14,22H,9,12-13H2,1H3,(H,23,24,25)
• InChIKey: ALTNMUKARKBKGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.354582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64354575
• LogD (pH = 7.4): 2.4015625
• Log P: 3.1986413
• 摩尔折射率: 111.5506 cm^3
• 极化性: 38.600296 Å^3
• 极化表面积: 62.73 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: 1.5
• LOG S: -1.89
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4