N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 730829
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1c(c2c(nc1C)nccc2)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNc1nc(C)nc3c1cccn3)c[nH]2
• InChI: InChI=1S/C19H19N5O/c1-12-23-18-15(4-3-8-20-18)19(24-12)21-9-7-13-11-22-17-6-5-14(25-2)10-16(13)17/h3-6,8,10-11,22H,7,9H2,1-2H3,(H,20,21,23,24)
• InChIKey: SPSWFPUULIXWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.42708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2026205
• LogD (pH = 7.4): 3.2026935
• Log P: 3.2026944
• 摩尔折射率: 100.2654 cm^3
• 极化性: 38.32579 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 2.16
• LOG S: -5.83
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5