(2R,6S)-1-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 455916
• 分子式: C21H22N4
• 平均质量: 330.42618
• 单一同位素质量: 330.18444672
• SMILES: c12n(cc(CN3[C@@H](C=CC[C@H]3CC=C)c3ccccc3)cn1)ccn2
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1cnc2n(c1)ccn2)c1ccccc1
• InChI: InChI=1S/C21H22N4/c1-2-7-19-10-6-11-20(18-8-4-3-5-9-18)25(19)16-17-14-23-21-22-12-13-24(21)15-17/h2-6,8-9,11-15,19-20H,1,7,10,16H2/t19-,20+/m1/s1
• InChIKey: KDGNVGVOSZWGGP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6R)-1-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: 6-{[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]methyl}imidazo[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): 0.35822946
• LogD (pH = 7.4): 2.1059062
• Log P: 3.2569618
• 摩尔折射率: 104.3076 cm^3
• 极化性: 38.92515 Å^3
• 极化表面积: 33.43 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: 3.69
• LOG S: -3.75
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 5