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

• ChemBase编号: 610528
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(nc2c1CCNC2)C)NCCCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCCNc1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C19H26N4O/c1-3-24-18-9-5-4-7-15(18)8-6-11-21-19-16-10-12-20-13-17(16)22-14(2)23-19/h4-5,7,9,20H,3,6,8,10-13H2,1-2H3,(H,21,22,23)
• InChIKey: RENNFPVTAWOCOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6853224
• LogD (pH = 7.4): 2.422995
• Log P: 3.026813
• 摩尔折射率: 99.0698 cm^3
• 极化性: 37.085194 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.15
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 7