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

• ChemBase编号: 774887
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(Cc1cscc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCNC2)c1cccnc1)Cc1cscc1
• InChI: InChI=1S/C19H21N5S/c1-13(9-14-5-8-25-12-14)22-19-16-4-7-21-11-17(16)23-18(24-19)15-3-2-6-20-10-15/h2-3,5-6,8,10,12-13,21H,4,7,9,11H2,1H3,(H,22,23,24)
• InChIKey: MBVKHMZIJPJSMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.93
• LOG S: -2.4
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 113.4114 cm^3
• 极化性: 38.981293 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
• Acid pKa: 19.407932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6540563
• LogD (pH = 7.4): 2.4175258
• Log P: 3.2104416