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

• ChemBase编号: 840225
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: n1c(nc2c(c1NCCc1c[nH]c3c1cccc3)CCNC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCCc2c[nH]c3c2cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C23H23N5/c1-2-6-16(7-3-1)22-27-21-15-24-12-11-19(21)23(28-22)25-13-10-17-14-26-20-9-5-4-8-18(17)20/h1-9,14,24,26H,10-13,15H2,(H,25,27,28)
• InChIKey: UFUVOHYPKHUFBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.162544
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8586038
• LogD (pH = 7.4): 3.6141365
• Log P: 4.4154124
• 摩尔折射率: 125.1302 cm^3
• 极化性: 44.689774 Å^3
• 极化表面积: 65.63 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: 2.9
• LOG S: -3.36
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5