3-butyl-4-[4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carbonyl]-1-methylpiperazin-2-one

• ChemBase编号: 511188
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: N1(C(=O)c2c(nc(nc2)Cn2ncnc2)O)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C17H23N7O3/c1-3-4-5-13-17(27)22(2)6-7-24(13)16(26)12-8-19-14(21-15(12)25)9-23-11-18-10-20-23/h8,10-11,13H,3-7,9H2,1-2H3,(H,19,21,25)
• InChIKey: IGAIHFLYGMTJIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carbonyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carbonyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-{[4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]carbonyl}-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.760232
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.95944256
• LogD (pH = 7.4): 0.9594713
• Log P: 0.9596582
• 摩尔折射率: 110.0404 cm^3
• 极化性: 36.44748 Å^3
• 极化表面积: 117.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.26
• LOG S: -2.16
• 极化表面积: 117.34 Å^2
• 可自由旋转的化学键: 6