5-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-2-ethylpyrimidine

• ChemBase编号: 786473
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C(=O)c2cnc(nc2)CC)[C@@H](C=CC[C@H]1CC=C)CC=C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cnc(nc1)CC)CC=C
• InChI: InChI=1S/C18H23N3O/c1-4-8-15-10-7-11-16(9-5-2)21(15)18(22)14-12-19-17(6-3)20-13-14/h4-5,7,10,12-13,15-16H,1-2,6,8-9,11H2,3H3/t15-,16-/m1/s1
• InChIKey: XIBDCOYHWSCSDN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-2-ethylpyrimidine
• IUPAC传统名: 5-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-2-ethylpyrimidine
• 别名: 5-{[(2R*,6R*)-2,6-diallyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-2-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.227056
• LogD (pH = 7.4): 3.2270682
• Log P: 3.2270682
• 摩尔折射率: 91.1258 cm^3
• 极化性: 33.78771 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.67
• LOG S: -3.65
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6