2-amino-6-cyclopentyl-4-(2-methoxypyrimidin-5-yl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 537122
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c(c(c(nc1N)C1CCCC1)C)c1cnc(nc1)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)OC)C)C1CCCC1
• InChI: InChI=1S/C17H19N5O/c1-10-14(12-8-20-17(23-2)21-9-12)13(7-18)16(19)22-15(10)11-5-3-4-6-11/h8-9,11H,3-6H2,1-2H3,(H2,19,22)
• InChIKey: NYIQTAIQLOSHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopentyl-4-(2-methoxypyrimidin-5-yl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopentyl-4-(2-methoxypyrimidin-5-yl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopentyl-4-(2-methoxypyrimidin-5-yl)-5-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9287982
• LogD (pH = 7.4): 2.9356678
• Log P: 2.935756
• 摩尔折射率: 89.0802 cm^3
• 极化性: 34.258167 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: 3.45
• LOG S: -4.67
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 3