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

• ChemBase编号: 527435
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(nc2c(c1NCCCOc1cnccc1)CCNC2)c1ccncc1
• Canonical SMILES: C(CNc1nc(nc2c1CCNC2)c1ccncc1)COc1cccnc1
• InChI: InChI=1S/C20H22N6O/c1-3-16(13-22-7-1)27-12-2-8-24-20-17-6-11-23-14-18(17)25-19(26-20)15-4-9-21-10-5-15/h1,3-5,7,9-10,13,23H,2,6,8,11-12,14H2,(H,24,25,26)
• InChIKey: VVWYGGREVNIDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-3-yloxy)propyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(pyridin-3-yloxy)propyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-pyridin-4-yl-N-[3-(pyridin-3-yloxy)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): -1.1270974
• LogD (pH = 7.4): 0.7003898
• Log P: 1.5002377
• 摩尔折射率: 115.7799 cm^3
• 极化性: 40.19344 Å^3
• 极化表面积: 84.85 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: 6
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.42
• 极化表面积: 84.85 Å^2
• 可自由旋转的化学键: 7