3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide

• ChemBase编号: 617487
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NC(Cn1cncc1)C(C)(C)C)C)ncn2
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1ccnc1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C19H27N7O/c1-13-15(14(2)26-18(23-13)21-11-22-26)6-7-17(27)24-16(19(3,4)5)10-25-9-8-20-12-25/h8-9,11-12,16H,6-7,10H2,1-5H3,(H,24,27)
• InChIKey: XRAYRYAWXFFUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.232307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1000841
• LogD (pH = 7.4): 1.5644565
• Log P: 1.6315325
• 摩尔折射率: 115.7266 cm^3
• 极化性: 39.24865 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.36
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 7