(4aS,8aR)-1-(3-aminopropyl)-6-{thieno[2,3-d]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 646283
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCCN)CC2)c2c(ncn1)scc2
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc2c1ccs2
• InChI: InChI=1S/C17H23N5OS/c18-6-1-7-22-14-4-8-21(10-12(14)2-3-15(22)23)16-13-5-9-24-17(13)20-11-19-16/h5,9,11-12,14H,1-4,6-8,10,18H2/t12-,14+/m0/s1
• InChIKey: HVATXEVKEIPVCS-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-{thieno[2,3-d]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-{thieno[2,3-d]pyrimidin-4-yl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-thieno[2,3-d]pyrimidin-4-yloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2361236
• LogD (pH = 7.4): -1.5003924
• Log P: 0.78396493
• 摩尔折射率: 95.9347 cm^3
• 极化性: 36.736267 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.51
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4