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

• ChemBase编号: 781886
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1c(nc2c(c1NCCc1nc[nH]c1)CCNC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCCc2c[nH]cn2)c2c(n1)CNCC2
• InChI: InChI=1S/C18H20N6/c1-2-4-13(5-3-1)17-23-16-11-19-8-7-15(16)18(24-17)21-9-6-14-10-20-12-22-14/h1-5,10,12,19H,6-9,11H2,(H,20,22)(H,21,23,24)
• InChIKey: XRASLEJTSPCWPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448659
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3209796
• LogD (pH = 7.4): 1.3100661
• Log P: 2.1860154
• 摩尔折射率: 106.4207 cm^3
• 极化性: 36.211067 Å^3
• 极化表面积: 78.52 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: 4
• 质子供体: 3
• Log P: 0.6
• LOG S: -1.04
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5