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

• ChemBase编号: 559641
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: n1c(nc2c(c1NCCn1cncc1)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCCn2cncc2)c2c(n1)CNCC2
• InChI: InChI=1S/C17H19N7/c1-2-13(10-18-4-1)16-22-15-11-19-5-3-14(15)17(23-16)21-7-9-24-8-6-20-12-24/h1-2,4,6,8,10,12,19H,3,5,7,9,11H2,(H,21,22,23)
• InChIKey: XWPGRSUBBWNKIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.738443
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.299003
• LogD (pH = 7.4): 0.038808692
• Log P: 0.9068309
• 摩尔折射率: 104.4597 cm^3
• 极化性: 35.30632 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -1.32
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5