2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-[2-(propan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 820313
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(c(nc(cc1c1cnc(nc1)C(C)C)c1cc2c(OCO2)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)C(C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17N5O2/c1-11(2)20-23-8-13(9-24-20)14-6-16(25-19(22)15(14)7-21)12-3-4-17-18(5-12)27-10-26-17/h3-6,8-9,11H,10H2,1-2H3,(H2,22,25)
• InChIKey: LJYZMCKEUCGWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-[2-(propan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(2-isopropylpyrimidin-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,3-benzodioxol-5-yl)-4-(2-isopropylpyrimidin-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.188627
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5935438
• LogD (pH = 7.4): 3.5939772
• Log P: 3.593983
• 摩尔折射率: 100.794 cm^3
• 极化性: 40.44019 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: 3.3
• LOG S: -4.9
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3