4-methyl-6-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine

• ChemBase编号: 731756
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H24N6O/c1-13-8-17(23-19(20)22-13)18(26)25-10-14-5-6-16(25)12-24(9-14)11-15-4-2-3-7-21-15/h2-4,7-8,14,16H,5-6,9-12H2,1H3,(H2,20,22,23)/t14-,16+/m0/s1
• InChIKey: LBPGCULJIAVWMA-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.17671
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.86117655
• LogD (pH = 7.4): 0.5521317
• Log P: 0.7202867
• 摩尔折射率: 100.265 cm^3
• 极化性: 37.784035 Å^3
• 极化表面积: 88.24 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.03
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3