N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 698041
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(nc2c(c1NCCc1n(cnn1)CC)CCNC2)c1ccccc1
• Canonical SMILES: CCn1cnnc1CCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H23N7/c1-2-26-13-22-25-17(26)9-11-21-19-15-8-10-20-12-16(15)23-18(24-19)14-6-4-3-5-7-14/h3-7,13,20H,2,8-12H2,1H3,(H,21,23,24)
• InChIKey: RMCUGIZQEASLPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8605318
• LogD (pH = 7.4): 0.89571893
• Log P: 1.6969814
• 摩尔折射率: 116.1314 cm^3
• 极化性: 38.926136 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.24
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6