N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxamide

• ChemBase编号: 862752
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)N[C@@H]1[C@@H]3[C@H](CC1)CCC3)cc(n2)C)C
• Canonical SMILES: Cc1cc(C(=O)N[C@H]2CC[C@H]3[C@@H]2CCC3)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C18H22N4O3/c1-9-8-12(14-15(19-9)22(2)18(25)21-17(14)24)16(23)20-13-7-6-10-4-3-5-11(10)13/h8,10-11,13H,3-7H2,1-2H3,(H,20,23)(H,21,24,25)/t10-,11-,13-/m0/s1
• InChIKey: OFLITVKPMYMBCD-GVXVVHGQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1,7-dimethyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-5-carboxamide
• 别名: 1,7-dimethyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.958749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1808672
• LogD (pH = 7.4): 1.1693254
• Log P: 1.1810218
• 摩尔折射率: 91.8474 cm^3
• 极化性: 34.364296 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.91
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 2