(4aS,8aR)-6-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 678638
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)NCC)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C
• InChI: InChI=1S/C19H31N5O/c1-4-20-19-21-9-15(10-22-19)12-23-8-7-17-16(13-23)5-6-18(25)24(17)11-14(2)3/h9-10,14,16-17H,4-8,11-13H2,1-3H3,(H,20,21,22)/t16-,17+/m0/s1
• InChIKey: PQJPXMPBWOBSLS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[2-(ethylamino)-5-pyrimidinyl]methyl}-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1743786
• LogD (pH = 7.4): 0.5868887
• Log P: 1.2690728
• 摩尔折射率: 102.26 cm^3
• 极化性: 38.57552 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.25
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6