(2R,6S)-1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 763162
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1nnc2n1c(C)cc(n2)C)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-4-9-18-12-8-13-19(17-10-6-5-7-11-17)27(18)21(28)20-24-25-22-23-15(2)14-16(3)26(20)22/h4-8,10-11,13-14,18-19H,1,9,12H2,2-3H3/t18-,19+/m1/s1
• InChIKey: OWNLWHBVRYWCOI-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6R)-1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: 3-{[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3615818
• LogD (pH = 7.4): 2.3615823
• Log P: 2.3615823
• 摩尔折射率: 114.0713 cm^3
• 极化性: 41.014317 Å^3
• 极化表面积: 63.39 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: 3.12
• LOG S: -4.58
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4