(2S,6S)-1-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 483304
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c12n(cc(CN3[C@H](C=C(C[C@@H]3CC=C)C)CC=C)cn1)ccn2
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1cnc2n(c1)ccn2)CC=C)C
• InChI: InChI=1S/C19H24N4/c1-4-6-17-10-15(3)11-18(7-5-2)23(17)14-16-12-21-19-20-8-9-22(19)13-16/h4-5,8-10,12-13,17-18H,1-2,6-7,11,14H2,3H3/t17-,18-/m0/s1
• InChIKey: TVDOEEXDQWXNFT-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-1-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-1-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• 别名: 6-{[(2S*,6S*)-2,6-diallyl-4-methyl-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): -0.50655276
• LogD (pH = 7.4): 0.96584123
• Log P: 2.795761
• 摩尔折射率: 97.8947 cm^3
• 极化性: 36.448196 Å^3
• 极化表面积: 33.43 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: 3.54
• LOG S: -3.47
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 6