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

• ChemBase编号: 347689
• 分子式: C17H20N8
• 平均质量: 336.3943
• 单一同位素质量: 336.18109268
• SMILES: n1c(nc2c(c1NCCCn1ncnc1)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCCCn2cncn2)c2c(n1)CNCC2
• InChI: InChI=1S/C17H20N8/c1-3-13(9-18-5-1)16-23-15-10-19-7-4-14(15)17(24-16)21-6-2-8-25-12-20-11-22-25/h1,3,5,9,11-12,19H,2,4,6-8,10H2,(H,21,23,24)
• InChIKey: QLKJOXHNPFXFJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0405285
• LogD (pH = 7.4): -0.27680477
• Log P: 0.5169319
• 摩尔折射率: 119.5511 cm^3
• 极化性: 36.261642 Å^3
• 极化表面积: 93.44 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: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -1.15
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6