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

• ChemBase编号: 446291
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: n1c(nc2c(c1NCCc1nc3c([nH]1)cccc3)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCCc2nc3c([nH]2)cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C21H21N7/c1-2-6-17-16(5-1)25-19(26-17)8-11-24-21-15-7-10-23-13-18(15)27-20(28-21)14-4-3-9-22-12-14/h1-6,9,12,23H,7-8,10-11,13H2,(H,25,26)(H,24,27,28)
• InChIKey: CKXGKAQFTAXHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1H-benzimidazol-2-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: 12.435194
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6986539
• LogD (pH = 7.4): 1.6595408
• Log P: 2.4717972
• 摩尔折射率: 120.0687 cm^3
• 极化性: 42.840088 Å^3
• 极化表面积: 91.41 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: 3
• Log P: 1.11
• LOG S: -1.85
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5