6-methyl-2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 525212
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(N2CC(c3cc(nc(n3)C)N3CCOCC3)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1)C
• InChI: InChI=1S/C21H26N6O/c1-15-5-6-17(13-22)21(23-15)27-7-3-4-18(14-27)19-12-20(25-16(2)24-19)26-8-10-28-11-9-26/h5-6,12,18H,3-4,7-11,14H2,1-2H3
• InChIKey: HHGKGKMBZZAGRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-{3-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3765438
• LogD (pH = 7.4): 3.2655413
• Log P: 3.3049767
• 摩尔折射率: 110.2953 cm^3
• 极化性: 40.608982 Å^3
• 极化表面积: 78.17 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: 0
• Log P: 1.66
• LOG S: -3.64
• 极化表面积: 78.17 Å^2
• 可自由旋转的化学键: 3