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

• ChemBase编号: 548198
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(nc2c(c1NCc1c(nccc1)OCC)CCNC2)c1cnccc1
• Canonical SMILES: CCOc1ncccc1CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H22N6O/c1-2-27-20-15(6-4-9-23-20)12-24-19-16-7-10-22-13-17(16)25-18(26-19)14-5-3-8-21-11-14/h3-6,8-9,11,22H,2,7,10,12-13H2,1H3,(H,24,25,26)
• InChIKey: CXHWEXKSGXCHDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.707172
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.22222127
• LogD (pH = 7.4): 1.5418535
• Log P: 2.3344548
• 摩尔折射率: 116.5002 cm^3
• 极化性: 40.193726 Å^3
• 极化表面积: 84.85 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: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.67
• 极化表面积: 84.85 Å^2
• 可自由旋转的化学键: 6