2-amino-6-ethyl-4-[2-(morpholin-4-yl)pyrimidin-5-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 405036
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12c(c(c(nc1CCN(C2)CC)N)C#N)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: CCN1CCc2c(C1)c(c1cnc(nc1)N1CCOCC1)c(c(n2)N)C#N
• InChI: InChI=1S/C19H23N7O/c1-2-25-4-3-16-15(12-25)17(14(9-20)18(21)24-16)13-10-22-19(23-11-13)26-5-7-27-8-6-26/h10-11H,2-8,12H2,1H3,(H2,21,24)
• InChIKey: CBXLJCXRTXRTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-ethyl-4-[2-(morpholin-4-yl)pyrimidin-5-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-ethyl-4-[2-(morpholin-4-yl)pyrimidin-5-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-ethyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.434744
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.7472179
• LogD (pH = 7.4): 0.019337747
• Log P: 1.0371622
• 摩尔折射率: 105.9093 cm^3
• 极化性: 39.957844 Å^3
• 极化表面积: 104.19 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.59
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 3