2-amino-4-(2-methoxypyrimidin-5-yl)-6-[2-(propan-2-yloxy)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 757017
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c(nc(cc1c1cnc(nc1)OC)c1c(OC(C)C)cccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1ccccc1OC(C)C
• InChI: InChI=1S/C20H19N5O2/c1-12(2)27-18-7-5-4-6-14(18)17-8-15(16(9-21)19(22)25-17)13-10-23-20(26-3)24-11-13/h4-8,10-12H,1-3H3,(H2,22,25)
• InChIKey: JIPTVNXJDWWBQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-[2-(propan-2-yloxy)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-isopropoxyphenyl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2-isopropoxyphenyl)-4-(2-methoxypyrimidin-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.11486
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.27074
• LogD (pH = 7.4): 3.2708173
• Log P: 3.2708182
• 摩尔折射率: 103.2411 cm^3
• 极化性: 41.26977 Å^3
• 极化表面积: 106.94 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: 6
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.98
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5