(3S,4R)-1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3-ethyl-4-methylpiperidin-4-ol

• ChemBase编号: 531677
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C16H23N5O2/c1-5-12-9-20(7-6-16(12,4)23)14(22)13-18-15-17-10(2)8-11(3)21(15)19-13/h8,12,23H,5-7,9H2,1-4H3/t12-,16+/m0/s1
• InChIKey: VCKKQLDQWOLAKS-BLLLJJGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.70808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0925714
• LogD (pH = 7.4): 1.0925714
• Log P: 1.0925715
• 摩尔折射率: 99.2587 cm^3
• 极化性: 32.560936 Å^3
• 极化表面积: 83.62 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.17
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2