4-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 760989
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nc(N)nc(c1)C(C)C)C
• InChI: InChI=1S/C20H31N5O/c1-13(2)7-8-24-10-15-5-6-16(24)12-25(11-15)19(26)18-9-17(14(3)4)22-20(21)23-18/h7,9,14-16H,5-6,8,10-12H2,1-4H3,(H2,21,22,23)/t15-,16-/m1/s1
• InChIKey: UGBMMPKOOHYHFZ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.131096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11674232
• LogD (pH = 7.4): 1.8911315
• Log P: 2.7367823
• 摩尔折射率: 106.6511 cm^3
• 极化性: 39.89063 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.37
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4