2-amino-6-tert-butyl-4-[2-(morpholin-4-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 506081
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c(nc(cc1c1cnc(nc1)N1CCOCC1)C(C)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N1CCOCC1)C(C)(C)C
• InChI: InChI=1S/C18H22N6O/c1-18(2,3)15-8-13(14(9-19)16(20)23-15)12-10-21-17(22-11-12)24-4-6-25-7-5-24/h8,10-11H,4-7H2,1-3H3,(H2,20,23)
• InChIKey: GZLWBUSTNSTPGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.461493
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5962267
• LogD (pH = 7.4): 2.6001027
• Log P: 2.6001523
• 摩尔折射率: 98.1801 cm^3
• 极化性: 37.320465 Å^3
• 极化表面积: 100.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.52
• 极化表面积: 100.95 Å^2