2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one

• ChemBase编号: 758884
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C16H25N5O/c1-10-14(11(2)19-16(17)18-10)8-15(22)21-7-6-12-4-5-13(9-21)20(12)3/h12-13H,4-9H2,1-3H3,(H2,17,18,19)/t12-,13+/m0/s1
• InChIKey: HWVOTOZMXGXWFM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-2-oxoethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4544907
• LogD (pH = 7.4): -1.6858126
• Log P: -0.1270954
• 摩尔折射率: 87.2718 cm^3
• 极化性: 32.90262 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 0.62
• LOG S: -1.94
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2