2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 786359
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Cc3c(nc(nc3C)N)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H25N7O2/c1-12-16(13(2)25-20(21)24-12)7-18(28)27-10-14-3-4-15(27)11-26(9-14)19(29)17-8-22-5-6-23-17/h5-6,8,14-15H,3-4,7,9-11H2,1-2H3,(H2,21,24,25)/t14-,15+/m0/s1
• InChIKey: FBUOILSHYSJHRI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-oxo-2-[(1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2818837
• LogD (pH = 7.4): -1.1133741
• Log P: -1.1107264
• 摩尔折射率: 107.6023 cm^3
• 极化性: 40.230553 Å^3
• 极化表面积: 118.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.68
• 极化表面积: 118.2 Å^2
• 可自由旋转的化学键: 3