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

• ChemBase编号: 633373
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)NC(Cc1sccc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCNC2)c1ccncc1)Cc1cccs1
• InChI: InChI=1S/C19H21N5S/c1-13(11-15-3-2-10-25-15)22-19-16-6-9-21-12-17(16)23-18(24-19)14-4-7-20-8-5-14/h2-5,7-8,10,13,21H,6,9,11-12H2,1H3,(H,22,23,24)
• InChIKey: MGXYSDNZONOQQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.400465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82794714
• LogD (pH = 7.4): 2.585992
• Log P: 3.3840384
• 摩尔折射率: 113.3059 cm^3
• 极化性: 38.98277 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: 1.74
• LOG S: -2.24
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5