(4aS,8aR)-1-(4-hydroxybutyl)-6-[4-(methylamino)pyrimidin-2-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 558302
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nc(ccn1)NC)N1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(n1)NC
• InChI: InChI=1S/C17H27N5O2/c1-18-15-6-8-19-17(20-15)21-10-7-14-13(12-21)4-5-16(24)22(14)9-2-3-11-23/h6,8,13-14,23H,2-5,7,9-12H2,1H3,(H,18,19,20)/t13-,14+/m0/s1
• InChIKey: YIBUFMUMGZURSS-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9113716
• LogD (pH = 7.4): 0.15772964
• Log P: 0.31628668
• 摩尔折射率: 95.7689 cm^3
• 极化性: 35.152206 Å^3
• 极化表面积: 81.59 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: 2
• Log P: 1.93
• LOG S: -3.28
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6