(4aS,8aR)-6-(2-methyl-5-propylpyrimidin-4-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 488053
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCNC)C
• InChI: InChI=1S/C19H31N5O/c1-4-5-15-12-21-14(2)22-19(15)23-10-8-17-16(13-23)6-7-18(25)24(17)11-9-20-3/h12,16-17,20H,4-11,13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: UVEXGSLMQHPGSS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-methyl-5-propylpyrimidin-4-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-methyl-5-propylpyrimidin-4-yl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(2-methyl-5-propylpyrimidin-4-yl)octahydro-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): -2.0336957
• LogD (pH = 7.4): -0.2536504
• Log P: 1.9037582
• 摩尔折射率: 101.4188 cm^3
• 极化性: 38.421516 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: 1.51
• LOG S: -3.01
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6