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

• ChemBase编号: 330627
• 分子式: C17H20N8
• 平均质量: 336.3943
• 单一同位素质量: 336.18109268
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(c1nc([nH]n1)C)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)Nc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C17H20N8/c1-10(15-21-11(2)24-25-15)20-17-13-5-7-19-9-14(13)22-16(23-17)12-4-3-6-18-8-12/h3-4,6,8,10,19H,5,7,9H2,1-2H3,(H,20,22,23)(H,21,24,25)
• InChIKey: HYIOMSUUIKYQEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.07754
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.8940286
• LogD (pH = 7.4): 0.8600881
• Log P: 1.331618
• 摩尔折射率: 108.4386 cm^3
• 极化性: 36.26053 Å^3
• 极化表面积: 104.3 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: 6
• 质子供体: 3
• Log P: -0.84
• LOG S: -1.24
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 4