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

• ChemBase编号: 321800
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C18H21N7O2/c1-11-6-14(23-18(19)22-11)17(27)25-9-12-2-3-13(25)10-24(8-12)16(26)15-7-20-4-5-21-15/h4-7,12-13H,2-3,8-10H2,1H3,(H2,19,22,23)/t12-,13+/m0/s1
• InChIKey: CCRYTLZQISBWMJ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.176708
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.83740175
• LogD (pH = 7.4): -0.83642405
• Log P: -0.8364116
• 摩尔折射率: 98.5874 cm^3
• 极化性: 36.44482 Å^3
• 极化表面积: 118.2 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: 6
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.2
• 极化表面积: 118.2 Å^2
• 可自由旋转的化学键: 2