N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 489609
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(nc2c1cccn2)C)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: Cc1nc(NCC2CCCN(C2)Cc2ccco2)c2c(n1)nccc2
• InChI: InChI=1S/C19H23N5O/c1-14-22-18-17(7-2-8-20-18)19(23-14)21-11-15-5-3-9-24(12-15)13-16-6-4-10-25-16/h2,4,6-8,10,15H,3,5,9,11-13H2,1H3,(H,20,21,22,23)
• InChIKey: FTMVKAQRFRNKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.004354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3312476
• LogD (pH = 7.4): 1.4494594
• Log P: 2.5686414
• 摩尔折射率: 100.5219 cm^3
• 极化性: 37.53011 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.5
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5