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

• ChemBase编号: 596501
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)NC(CN(C)C)c1ccccc1
• Canonical SMILES: CN(CC(c1ccccc1)Nc1nc(nc2c1CCNC2)c1ccccn1)C
• InChI: InChI=1S/C22H26N6/c1-28(2)15-20(16-8-4-3-5-9-16)26-21-17-11-13-23-14-19(17)25-22(27-21)18-10-6-7-12-24-18/h3-10,12,20,23H,11,13-15H2,1-2H3,(H,25,26,27)
• InChIKey: JRUIMPJHOLTLEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.143444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2549422
• LogD (pH = 7.4): 1.264696
• Log P: 3.2368379
• 摩尔折射率: 124.4491 cm^3
• 极化性: 43.822205 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.9
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6