(4aS,8aS)-2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 722517
• 分子式: C17H29N7O
• 平均质量: 347.45846
• 单一同位素质量: 347.24335858
• SMILES: n1c(N2C[C@H]3[C@@](CC2)(CCNC3)O)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(nc(n1)N)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C17H29N7O/c1-22-6-8-23(9-7-22)14-10-15(21-16(18)20-14)24-5-3-17(25)2-4-19-11-13(17)12-24/h10,13,19,25H,2-9,11-12H2,1H3,(H2,18,20,21)/t13-,17-/m0/s1
• InChIKey: PJWOVMMGJUQBST-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388669
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -6.1607904
• LogD (pH = 7.4): -2.5803478
• Log P: -0.08859633
• 摩尔折射率: 101.8297 cm^3
• 极化性: 37.38885 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.17
• LOG S: -0.87
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 2