2-amino-4-(2-methoxypyrimidin-5-yl)-6-(1-methylcyclopropyl)pyridine-3-carbonitrile

• ChemBase编号: 860395
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(c(nc(C2(CC2)C)cc1c1cnc(nc1)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)C1(C)CC1
• InChI: InChI=1S/C15H15N5O/c1-15(3-4-15)12-5-10(11(6-16)13(17)20-12)9-7-18-14(21-2)19-8-9/h5,7-8H,3-4H2,1-2H3,(H2,17,20)
• InChIKey: SXVSBIBYTQLBOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(1-methylcyclopropyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(1-methylcyclopropyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(1-methylcyclopropyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.43647
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0871067
• LogD (pH = 7.4): 2.089185
• Log P: 2.0892117
• 摩尔折射率: 79.338 cm^3
• 极化性: 30.651136 Å^3
• 极化表面积: 97.71 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: 1
• Log P: 2.4
• LOG S: -3.57
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 3