N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 609910
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: C1([C@@H]2C[C@H]1CC[C@@H]2CNC(=O)c1cnc(nc1)NC)(C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C16H24N4O/c1-16(2)12-5-4-10(13(16)6-12)7-18-14(21)11-8-19-15(17-3)20-9-11/h8-10,12-13H,4-7H2,1-3H3,(H,18,21)(H,17,19,20)/t10-,12-,13-/m1/s1
• InChIKey: JJRPXHWHQLZTEU-RAIGVLPGSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7277975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6426123
• LogD (pH = 7.4): 1.6427077
• Log P: 1.642709
• 摩尔折射率: 84.2999 cm^3
• 极化性: 31.318947 Å^3
• 极化表面积: 66.91 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: 2.34
• LOG S: -3.3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4