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

• ChemBase编号: 585490
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c12c(ncnc1CNCC2)NCCc1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)CCNc1ncnc2c1CCNC2
• InChI: InChI=1S/C17H22N4/c1-12-3-4-14(9-13(12)2)5-8-19-17-15-6-7-18-10-16(15)20-11-21-17/h3-4,9,11,18H,5-8,10H2,1-2H3,(H,19,20,21)
• InChIKey: PPTJUJXDXUHJMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54854316
• LogD (pH = 7.4): 2.2650032
• Log P: 2.8366575
• 摩尔折射率: 88.715 cm^3
• 极化性: 32.655033 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -2.59
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4