(4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 631146
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N1([C@H]2[C@H](CN(c3nc(ncc3)N)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: Nc1nccc(n1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C19H24N6O/c20-19-22-10-6-17(23-19)24-11-8-16-14(13-24)4-5-18(26)25(16)12-7-15-3-1-2-9-21-15/h1-3,6,9-10,14,16H,4-5,7-8,11-13H2,(H2,20,22,23)/t14-,16+/m0/s1
• InChIKey: XSUNBBGYNXTGCB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-aminopyrimidin-4-yl)-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.83083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4073238
• LogD (pH = 7.4): 0.7045189
• Log P: 0.9526475
• 摩尔折射率: 101.1061 cm^3
• 极化性: 37.683186 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.2
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4