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

• ChemBase编号: 343386
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c2c(ncn1)CNCC2)N(CCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCN(c1ncnc2c1CCNC2)C
• InChI: InChI=1S/C18H24N4O/c1-3-14-5-4-6-15(11-14)23-10-9-22(2)18-16-7-8-19-12-17(16)20-13-21-18/h4-6,11,13,19H,3,7-10,12H2,1-2H3
• InChIKey: XNLBAFNOEXYVBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethylphenoxy)ethyl]-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3-ethylphenoxy)ethyl]-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3-ethylphenoxy)ethyl]-N-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: 1
• LogD (pH = 5.5): 0.75117385
• LogD (pH = 7.4): 2.4666917
• Log P: 3.0339856
• 摩尔折射率: 93.6942 cm^3
• 极化性: 35.318443 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.59
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6