(1S,2S)-2-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperazin-1-yl)cyclohexan-1-ol

• ChemBase编号: 406558
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C18H26N6O2/c1-12-11-13(2)24-16(20-21-18(24)19-12)17(26)23-9-7-22(8-10-23)14-5-3-4-6-15(14)25/h11,14-15,25H,3-10H2,1-2H3/t14-,15-/m0/s1
• InChIKey: DPBIKFOKAJQZAL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperazin-1-yl)cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperazin-1-yl)cyclohexan-1-ol
• 别名: (1S*,2S*)-2-{4-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-1-piperazinyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.596527
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5459611
• LogD (pH = 7.4): -0.9174047
• Log P: -0.57520145
• 摩尔折射率: 101.5218 cm^3
• 极化性: 37.051933 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.64
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 2