2-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile

• ChemBase编号: 746941
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12c(c(c(nc1C(OC2)C)N)C#N)c1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)c1c(C#N)c(N)nc2c1COC2C
• InChI: InChI=1S/C20H19N5O2/c1-12-19-16(11-27-12)18(15(9-21)20(22)24-19)13-4-5-17(26-2)14(8-13)10-25-7-3-6-23-25/h3-8,12H,10-11H2,1-2H3,(H2,22,24)
• InChIKey: RUALYOBVPKYMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-7-methyl-5,7-dihydrofuro[3,4-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2960608
• LogD (pH = 7.4): 2.2963252
• Log P: 2.2963285
• 摩尔折射率: 113.8454 cm^3
• 极化性: 39.50565 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.09
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 4