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

• ChemBase编号: 431715
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)ccnc1N
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccnc(n1)N
• InChI: InChI=1S/C15H24N6O/c1-17-7-9-21-12-5-8-20(10-11(12)2-3-14(21)22)13-4-6-18-15(16)19-13/h4,6,11-12,17H,2-3,5,7-10H2,1H3,(H2,16,18,19)/t11-,12+/m0/s1
• InChIKey: CXHSWNHPTXYIHJ-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.83083
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.733757
• LogD (pH = 7.4): -2.6139646
• Log P: -0.2370412
• 摩尔折射率: 87.1976 cm^3
• 极化性: 32.365143 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: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.58
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4