(4aS,8aR)-6-(2-amino-4-methylpyrimidine-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 725100
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C17H26N6O2/c1-11-13(9-20-17(18)21-11)16(25)22-7-5-14-12(10-22)3-4-15(24)23(14)8-6-19-2/h9,12,14,19H,3-8,10H2,1-2H3,(H2,18,20,21)/t12-,14+/m0/s1
• InChIKey: KIYGKTDINLXWDQ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-amino-4-methylpyrimidine-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-amino-4-methylpyrimidine-5-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-amino-4-methylpyrimidin-5-yl)carbonyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.993582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6929064
• LogD (pH = 7.4): -3.6395843
• Log P: -1.51018
• 摩尔折射率: 95.9188 cm^3
• 极化性: 35.857464 Å^3
• 极化表面积: 104.45 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: 5
• 质子供体: 2
• Log P: -1.25
• LOG S: -1.97
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4