2-methoxy-5-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrimidine

• ChemBase编号: 779718
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: N1(C(=O)c2cnc(nc2)OC)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cnc(nc1)OC)C
• InChI: InChI=1S/C15H19N3O2/c1-4-6-13-8-5-7-11(2)18(13)14(19)12-9-16-15(20-3)17-10-12/h4-5,7,9-11,13H,1,6,8H2,2-3H3/t11-,13-/m1/s1
• InChIKey: UKQGEHMGMBNDMJ-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-methoxy-5-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]pyrimidine
• 别名: 5-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-2-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0094473
• LogD (pH = 7.4): 2.0094476
• Log P: 2.0094478
• 摩尔折射率: 79.1146 cm^3
• 极化性: 29.268902 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.04
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3