2-amino-6-(3-hydroxyphenyl)-4-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 625607
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(c(nc(cc1c1cnc(nc1)N1CCCC1)c1cc(O)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N1CCCC1)c1cccc(c1)O
• InChI: InChI=1S/C20H18N6O/c21-10-17-16(14-11-23-20(24-12-14)26-6-1-2-7-26)9-18(25-19(17)22)13-4-3-5-15(27)8-13/h3-5,8-9,11-12,27H,1-2,6-7H2,(H2,22,25)
• InChIKey: BSQHYCLMDXEZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3-hydroxyphenyl)-4-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3-hydroxyphenyl)-4-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(3-hydroxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.339667
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.0219686
• LogD (pH = 7.4): 3.0181098
• Log P: 3.023054
• 摩尔折射率: 105.0978 cm^3
• 极化性: 40.91953 Å^3
• 极化表面积: 111.95 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: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.38
• 极化表面积: 111.95 Å^2
• 可自由旋转的化学键: 3