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

• ChemBase编号: 408756
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(nc2c(c1NCCCOc1cnccc1)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)OCCCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H22N6O/c1-4-15(12-21-7-1)19-25-18-14-23-10-6-17(18)20(26-19)24-9-3-11-27-16-5-2-8-22-13-16/h1-2,4-5,7-8,12-13,23H,3,6,9-11,14H2,(H,24,25,26)
• InChIKey: JRVRQZULWXITMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-(pyridin-3-yl)-N-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-pyridin-3-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): -1.1273823
• LogD (pH = 7.4): 0.7055299
• Log P: 1.5002377
• 摩尔折射率: 115.7799 cm^3
• 极化性: 40.19529 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: 0.87
• LOG S: -1.58
• 极化表面积: 84.85 Å^2
• 可自由旋转的化学键: 7