(4aS,8aR)-6-(2-amino-6-methylpyrimidin-4-yl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 537611
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: N1([C@H]2[C@H](CN(c3nc(nc(c3)C)N)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H25N5OS/c1-13-11-17(22-19(20)21-13)23-8-7-16-14(12-23)4-5-18(25)24(16)9-6-15-3-2-10-26-15/h2-3,10-11,14,16H,4-9,12H2,1H3,(H2,20,21,22)/t14-,16+/m0/s1
• InChIKey: YNHYDDYRMHVZNA-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.022224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34272027
• LogD (pH = 7.4): 1.4790425
• Log P: 2.1847482
• 摩尔折射率: 105.4326 cm^3
• 极化性: 39.00929 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.04
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4