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

• ChemBase编号: 685149
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1c(nc2c(c1NCCc1c[nH]c3c1cccc3)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCCc2c[nH]c3c2cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C22H22N6/c1-2-6-19-17(5-1)15(13-26-19)7-11-25-22-18-8-10-24-14-20(18)27-21(28-22)16-4-3-9-23-12-16/h1-6,9,12-13,24,26H,7-8,10-11,14H2,(H,25,27,28)
• InChIKey: SKLDHMPQJLMJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-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: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.62447774
• LogD (pH = 7.4): 2.3879719
• Log P: 3.1816452
• 摩尔折射率: 122.9733 cm^3
• 极化性: 43.75684 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: 1.82
• LOG S: -2.45
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5