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

• ChemBase编号: 469634
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(nc2c(c1NCCCn1c(ncc1)CC)CCNC2)c1ncccc1
• Canonical SMILES: CCc1nccn1CCCNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C20H25N7/c1-2-18-23-11-13-27(18)12-5-9-24-19-15-7-10-21-14-17(15)25-20(26-19)16-6-3-4-8-22-16/h3-4,6,8,11,13,21H,2,5,7,9-10,12,14H2,1H3,(H,24,25,26)
• InChIKey: MYWHRFMLLFQEBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.35749
• LogD (pH = 7.4): 1.2732922
• Log P: 2.2538357
• 摩尔折射率: 118.0207 cm^3
• 极化性: 40.762573 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.41
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 7