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

• ChemBase编号: 846564
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c(c(c(nc1N)C(C)C)C)c1cnc(nc1)N1CCOCC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)N1CCOCC1)C)C(C)C
• InChI: InChI=1S/C18H22N6O/c1-11(2)16-12(3)15(14(8-19)17(20)23-16)13-9-21-18(22-10-13)24-4-6-25-7-5-24/h9-11H,4-7H2,1-3H3,(H2,20,23)
• InChIKey: VGVPPLGOFDQNAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.545857
• LogD (pH = 7.4): 2.55741
• Log P: 2.5575593
• 摩尔折射率: 98.7203 cm^3
• 极化性: 37.2431 Å^3
• 极化表面积: 100.95 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: 3.14
• LOG S: -4.61
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 3