2-amino-4-[2-(4-methoxyphenyl)pyrimidin-5-yl]-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile

• ChemBase编号: 713342
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c12c(c(c(nc1C(OC2)C)N)C#N)c1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)c1ccc(cc1)OC)COC2C
• InChI: InChI=1S/C20H17N5O2/c1-11-18-16(10-27-11)17(15(7-21)19(22)25-18)13-8-23-20(24-9-13)12-3-5-14(26-2)6-4-12/h3-6,8-9,11H,10H2,1-2H3,(H2,22,25)
• InChIKey: YELCZNCEGZPOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(4-methoxyphenyl)pyrimidin-5-yl]-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(4-methoxyphenyl)pyrimidin-5-yl]-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(4-methoxyphenyl)pyrimidin-5-yl]-7-methyl-5,7-dihydrofuro[3,4-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.005962
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5776246
• LogD (pH = 7.4): 2.5776815
• Log P: 2.5776823
• 摩尔折射率: 112.4048 cm^3
• 极化性: 39.842407 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.83
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3