6-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 648144
• 分子式: C26H25N5O2S
• 平均质量: 471.574
• 单一同位素质量: 471.17289607
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1nc(nc(c1)C)N)C2)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1scc2
• InChI: InChI=1S/C26H25N5O2S/c1-15-11-21(29-26(27)28-15)25(33)30-9-7-22-18(14-30)12-20(24(32)31(22)13-16-5-6-16)19-4-2-3-17-8-10-34-23(17)19/h2-4,8,10-12,16H,5-7,9,13-14H2,1H3,(H2,27,28,29)
• InChIKey: HRPYELAXQQKLHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(2-amino-6-methyl-4-pyrimidinyl)carbonyl]-3-(1-benzothien-7-yl)-1-(cyclopropylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.17668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4939137
• LogD (pH = 7.4): 2.4948905
• Log P: 2.494903
• 摩尔折射率: 134.8985 cm^3
• 极化性: 50.747868 Å^3
• 极化表面积: 92.42 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: 1
• Log P: 3.4
• LOG S: -6.7
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4