N4-{2-[3-(trifluoromethyl)phenyl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 685175
• 分子式: C16H18F3N5
• 平均质量: 337.3428296
• 单一同位素质量: 337.15143026
• SMILES: n1c(c2c(nc1N)CNCC2)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1nc(NCCc2cccc(c2)C(F)(F)F)c2c(n1)CNCC2
• InChI: InChI=1S/C16H18F3N5/c17-16(18,19)11-3-1-2-10(8-11)4-7-22-14-12-5-6-21-9-13(12)23-15(20)24-14/h1-3,8,21H,4-7,9H2,(H3,20,22,23,24)
• InChIKey: RXBAHNOYVWCYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2-[3-(trifluoromethyl)phenyl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-{2-[3-(trifluoromethyl)phenyl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-{2-[3-(trifluoromethyl)phenyl]ethyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.344446
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.19172958
• LogD (pH = 7.4): 1.9200244
• Log P: 2.5375233
• 摩尔折射率: 89.2527 cm^3
• 极化性: 31.324339 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.51
• LOG S: -2.79
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4