N,N,4-trimethyl-5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine

• ChemBase编号: 853646
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H31N5O2/c1-14-18(10-21-20(22-14)23(2)3)19(26)25-12-15-4-5-17(25)13-24(11-15)16-6-8-27-9-7-16/h10,15-17H,4-9,11-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: DLLUSFPGTUXJOJ-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6468036
• LogD (pH = 7.4): -1.1590979
• Log P: 0.6443198
• 摩尔折射率: 106.9072 cm^3
• 极化性: 40.108036 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 2.85
• LOG S: -4.36
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3