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

• ChemBase编号: 552316
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)cc(nc1N)NC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cc(NC)nc(n1)N
• InChI: InChI=1S/C16H26N6O/c1-3-7-22-12-6-8-21(10-11(12)4-5-15(22)23)14-9-13(18-2)19-16(17)20-14/h9,11-12H,3-8,10H2,1-2H3,(H3,17,18,19,20)/t11-,12+/m0/s1
• InChIKey: XEPFHTHGTPYQIO-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.060701
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.34642503
• LogD (pH = 7.4): 0.9172503
• Log P: 1.0739282
• 摩尔折射率: 94.2531 cm^3
• 极化性: 33.819077 Å^3
• 极化表面积: 87.38 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: 2
• Log P: 2.71
• LOG S: -3.84
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4