N-ethyl-5-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine

• ChemBase编号: 865453
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: N1(C(=O)c2cnc(nc2)NCC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H27N7O/c1-3-20-19-21-6-15(7-22-19)18(27)26-9-14-4-5-16(26)10-25(8-14)11-17-13(2)23-12-24-17/h6-7,12,14,16H,3-5,8-11H2,1-2H3,(H,23,24)(H,20,21,22)/t14-,16+/m0/s1
• InChIKey: BSCNJPVINFKVQS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.032541
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2270734
• LogD (pH = 7.4): -0.4798105
• Log P: -0.0693199
• 摩尔折射率: 106.3904 cm^3
• 极化性: 39.188812 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.56
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5