N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 627579
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)c1cnc(nc1)NCC)(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C18H26N4O/c1-4-19-17-21-10-13(11-22-17)16(23)20-8-7-12-5-6-14-9-15(12)18(14,2)3/h5,10-11,14-15H,4,6-9H2,1-3H3,(H,20,23)(H,19,21,22)/t14-,15-/m0/s1
• InChIKey: DBHCCDNFMKWHLB-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(ethylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.715546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9604625
• LogD (pH = 7.4): 1.9605511
• Log P: 1.9605525
• 摩尔折射率: 94.5765 cm^3
• 极化性: 34.755287 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.23
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6