2-amino-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-6-phenylpyridine-3-carbonitrile

• ChemBase编号: 849916
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC1OCCC1)c1ccccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NCC1CCCO1)c1ccccc1
• InChI: InChI=1S/C21H20N6O/c22-10-18-17(9-19(27-20(18)23)14-5-2-1-3-6-14)15-11-24-21(25-12-15)26-13-16-7-4-8-28-16/h1-3,5-6,9,11-12,16H,4,7-8,13H2,(H2,23,27)(H,24,25,26)
• InChIKey: SIQYXQDQQVSOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-6-phenylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-6-phenylpyridine-3-carbonitrile
• 别名: 2-amino-6-phenyl-4-{2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.552285
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7027485
• LogD (pH = 7.4): 2.7041273
• Log P: 2.704145
• 摩尔折射率: 109.5958 cm^3
• 极化性: 42.85531 Å^3
• 极化表面积: 109.74 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: 2
• Log P: 2.63
• LOG S: -4.43
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5