2,4-dimethyl-6-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrimidine

• ChemBase编号: 501882
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: C(=O)(N1[C@@H](C=CC[C@H]1CC=C)C)c1nc(nc(c1)C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C16H21N3O/c1-5-7-14-9-6-8-12(3)19(14)16(20)15-10-11(2)17-13(4)18-15/h5-6,8,10,12,14H,1,7,9H2,2-4H3/t12-,14-/m1/s1
• InChIKey: NMTUABJXWRLOFK-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]pyrimidine
• 别名: 4-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5104766
• LogD (pH = 7.4): 2.5105748
• Log P: 2.510576
• 摩尔折射率: 81.5493 cm^3
• 极化性: 30.26824 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.95
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3