N4-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 670691
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1c(c2c(nc1N)CNCC2)NCCCOc1cnccc1
• Canonical SMILES: Nc1nc(NCCCOc2cccnc2)c2c(n1)CNCC2
• InChI: InChI=1S/C15H20N6O/c16-15-20-13-10-18-7-4-12(13)14(21-15)19-6-2-8-22-11-3-1-5-17-9-11/h1,3,5,9,18H,2,4,6-8,10H2,(H3,16,19,20,21)
• InChIKey: DHZQSHZKCUCLRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[3-(pyridin-3-yloxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.34476
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.2828867
• LogD (pH = 7.4): -0.48567826
• Log P: 0.13287732
• 摩尔折射率: 87.1721 cm^3
• 极化性: 31.961819 Å^3
• 极化表面积: 97.98 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: 5
• 质子供体: 3
• Log P: 0.91
• LOG S: -1.16
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 6