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

• ChemBase编号: 857300
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)NC(Cc1cscc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCNC2)c1ccccn1)Cc1cscc1
• InChI: InChI=1S/C19H21N5S/c1-13(10-14-6-9-25-12-14)22-18-15-5-8-20-11-17(15)23-19(24-18)16-4-2-3-7-21-16/h2-4,6-7,9,12-13,20H,5,8,10-11H2,1H3,(H,22,23,24)
• InChIKey: VEYZTLDXZFJLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-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-2-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-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.694595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0660905
• LogD (pH = 7.4): 2.8208756
• Log P: 3.5975547
• 摩尔折射率: 113.0394 cm^3
• 极化性: 38.98791 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: 1.92
• LOG S: -2.39
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5