(2R,6R)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 573160
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)CC=C)n2c(nc1C)nccc2
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1c(C)nc2n1cccn2)CC=C
• InChI: InChI=1S/C19H22N4O/c1-4-8-15-10-6-11-16(9-5-2)23(15)18(24)17-14(3)21-19-20-12-7-13-22(17)19/h4-7,10,12-13,15-16H,1-2,8-9,11H2,3H3/t15-,16-/m1/s1
• InChIKey: IFIWOBAMOUHVNA-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9602923
• LogD (pH = 7.4): 1.9603658
• Log P: 1.9603667
• 摩尔折射率: 98.4108 cm^3
• 极化性: 35.816296 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.49
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5